#------------------------------------------------------------------------------
data_pyrope_96.7K
#------------------------------------------------------------------------------
# CHEMICAL DATA 
_chemical_formula_sum                  'Al2 Mg3 O12 Si3'
_chemical_formula_moiety               ?
_chemical_formula_iupac                ?
_chemical_formula_weight               403.13
_chemical_melting_point                ?
#------------------------------------------------------------------------------
# CRYSTAL DATA 
_symmetry_cell_setting                 cubic
_symmetry_space_group_name_H-M        'I a -3 d'
_symmetry_space_group_name_Hall       '-I 4bd 2c 3'
_symmetry_Int_Tables_number            230
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,-y,1/2+z
-x,1/2+y,1/2-z
1/2+x,1/2-y,-z
z,x,y
1/2+z,1/2-x,-y
1/2-z,-x,1/2+y
-z,1/2+x,1/2-y
y,z,x
-y,1/2+z,1/2-x
1/2+y,1/2-z,-x
1/2-y,-z,1/2+x
3/4+y,1/4+x,1/4-z
3/4-y,3/4-x,3/4-z
1/4+y,1/4-x,3/4+z
1/4-y,3/4+x,1/4+z
3/4+x,1/4+z,1/4-y
1/4-x,3/4+z,1/4+y
3/4-x,3/4-z,3/4-y
1/4+x,1/4-z,3/4+y
3/4+z,1/4+y,1/4-x
1/4+z,1/4-y,3/4+x
1/4-z,3/4+y,1/4+x
3/4-z,3/4-y,3/4-x
1/2+x,1/2+y,1/2+z
-x,1/2-y,z
1/2-x,y,-z
x,-y,1/2-z
1/2+z,1/2+x,1/2+y
z,-x,1/2-y
-z,1/2-x,y
1/2-z,x,-y
1/2+y,1/2+z,1/2+x
1/2-y,z,-x
y,-z,1/2-x
-y,1/2-z,x
1/4+y,3/4+x,3/4-z
1/4-y,1/4-x,1/4-z
3/4+y,3/4-x,1/4+z
3/4-y,1/4+x,3/4+z
1/4+x,3/4+z,3/4-y
3/4-x,1/4+z,3/4+y
1/4-x,1/4-z,1/4-y
3/4+x,3/4-z,1/4+y
1/4+z,3/4+y,3/4-x
3/4+z,3/4-y,1/4+x
3/4-z,1/4+y,3/4+x
1/4-z,1/4-y,1/4-x
-x,-y,-z
1/2+x,y,1/2-z
x,1/2-y,1/2+z
1/2-x,1/2+y,z
-z,-x,-y
1/2-z,1/2+x,y
1/2+z,x,1/2-y
z,1/2-x,1/2+y
-y,-z,-x
y,1/2-z,1/2+x
1/2-y,1/2+z,x
1/2+y,z,1/2-x
1/4-y,3/4-x,3/4+z
1/4+y,1/4+x,1/4+z
3/4-y,3/4+x,1/4-z
3/4+y,1/4-x,3/4-z
1/4-x,3/4-z,3/4+y
3/4+x,1/4-z,3/4-y
1/4+x,1/4+z,1/4+y
3/4-x,3/4+z,1/4-y
1/4-z,3/4-y,3/4+x
3/4-z,3/4+y,1/4-x
3/4+z,1/4-y,3/4-x
1/4+z,1/4+y,1/4+x
1/2-x,1/2-y,1/2-z
x,1/2+y,-z
1/2+x,-y,z
-x,y,1/2+z
1/2-z,1/2-x,1/2-y
-z,x,1/2+y
z,1/2+x,-y
1/2+z,-x,y
1/2-y,1/2-z,1/2-x
1/2+y,-z,x
-y,z,1/2+x
y,1/2+z,-x
3/4-y,1/4-x,1/4+z
3/4+y,3/4+x,3/4+z
1/4-y,1/4+x,3/4-z
1/4+y,3/4-x,1/4-z
3/4-x,1/4-z,1/4+y
1/4+x,3/4-z,1/4-y
3/4+x,3/4+z,3/4+y
1/4-x,1/4+z,3/4-y
3/4-z,1/4-y,1/4+x
1/4-z,1/4+y,3/4-x
1/4+z,3/4-y,1/4-x
3/4+z,3/4+y,3/4+x
_cell_length_a                         11.4401(3)
_cell_length_b                         11.4401(3)
_cell_length_c                         11.4401(3)
_cell_angle_alpha                      90.0000
_cell_angle_beta                       90.0000
_cell_angle_gamma                      90.0000
_cell_volume                           1497.25(7)
_cell_formula_units_Z                  8
_cell_measurement_reflns_used          25
_cell_measurement_theta_min            22.0
_cell_measurement_theta_max            25.5
_cell_measurement_temperature          96.7
#------------------------------------------------------------------------------
_exptl_crystal_description            'ellipsoid'
_exptl_crystal_colour                 'colourless'
_exptl_crystal_size_max                0.14
_exptl_crystal_size_mid                0.11
_exptl_crystal_size_min                0.11
_exptl_crystal_size_rad                ?
_exptl_crystal_density_diffrn          3.578
_exptl_crystal_density_meas            ?
_exptl_crystal_density_method         'not measured'
_exptl_crystal_F_000                   1600
_exptl_absorpt_coefficient_mu          1.214
_exptl_absorpt_correction_type         psi-scan
_exptl_absorpt_process_details        '(North, Phillips & Mathews, 1968)'
_exptl_absorpt_correction_T_min        0.852
_exptl_absorpt_correction_T_max        0.875
#------------------------------------------------------------------------------
# EXPERIMENTAL DATA 
_diffrn_ambient_temperature            96.7
_diffrn_radiation_type                'Mo K\a'
_diffrn_radiation_wavelength           0.71069
_diffrn_measurement_device_type       'Rigaku AFC7R'
_diffrn_measurement_method             ω-2θ
_diffrn_reflns_number                  1967
_diffrn_reflns_av_R_equivalents        0.0104
_diffrn_reflns_theta_max               50.00
_diffrn_measured_fraction_theta_max    1.0000
_diffrn_reflns_theta_full              50.00
_diffrn_measured_fraction_theta_full   1.0000
_diffrn_reflns_limit_h_min             0
_diffrn_reflns_limit_h_max             24
_diffrn_reflns_limit_k_min             0
_diffrn_reflns_limit_k_max             24
_diffrn_reflns_limit_l_min             0
_diffrn_reflns_limit_l_max             24
_diffrn_standards_number               3
_diffrn_standards_interval_count       150
_diffrn_standards_decay_%              none
#------------------------------------------------------------------------------
# REFINEMENT DATA 
_refine_special_details
;
?
;
_reflns_number_total                   663
_reflns_number_gt                      330
_reflns_threshold_expression           F>6.0σ(F)
_refine_ls_structure_factor_coef       F
_refine_ls_R_factor_gt                 0.0151
_refine_ls_wR_factor_ref               0.0084
_refine_ls_hydrogen_treatment          ?
_refine_ls_number_reflns               321
_refine_ls_number_parameters           18
_refine_ls_goodness_of_fit_ref         1.659
_refine_ls_weighting_scheme            sigma
_refine_ls_weighting_details           'w = 1/σ²(F)'
_refine_ls_shift/su_max                0.00027
_refine_diff_density_max               0.245
_refine_diff_density_min              -0.320
_refine_ls_extinction_method           
   'isotropic Type I (Becker & Coppens, 1974a and 1974b)'
_refine_ls_extinction_coef             '0.86(10)\\times10^3^'
_refine_ls_abs_structure_details       ?
_refine_ls_abs_structure_Flack         ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
  'Mg' 'Mg2+'  0.0486 0.0363 
;International Tables for Crystallography 
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.3)
;
  'Al' 'Al3+'  0.0645 0.0514 
;International Tables for Crystallography 
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.3)
;
  'Si' 'Si4+'  0.0817 0.0704 
;International Tables for Crystallography 
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.3)
;
  'O' 'O2-'  0.0106 0.0060 
;Tokonami (1965) (Acta Cryst. 19, 486), 
International Tables for Crystallography (1992, Vol. C, Table 4.2.6.8)
;
#------------------------------------------------------------------------------
# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS 
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
 Mg     Mg  0.1250      0.0000      0.2500      0.00539(1) Uani 1.00 d S . .
 Al     Al  0.0000      0.0000      0.0000      0.00293(1) Uani 1.00 d S . .
 Si     Si  0.3750      0.0000      0.2500      0.00258(1) Uani 1.00 d S . .
 O      O  -0.03290(4)  0.05061(4)  0.15333(4)  0.00384(3) Uani 1.00 d . . .

#------------------------------------------------------------------------------
_computing_data_collection    'WinAFC Version 1.03 (Rigaku Corporation, 1999)'
_computing_cell_refinement    'WinAFC Version 1.03 (Rigaku Corporation, 1999)'
_computing_data_reduction
'RADY (Sasaki, 1987)'
_computing_structure_solution
?
_computing_structure_refinement
'RADY (Sasaki, 1987)'
_computing_publication_material
?
_computing_molecular_graphics         'ATOMS for Windows (Dowty, 2000)'
#------------------------------------------------------------------------------
_geom_special_details
;
 ?
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
 Mg O   2.1957(5)   67_555  52_555  no
 Mg O   2.3344(5)   67_555  54_555  no
 Al O   1.8852(5)    4_555  52_555  no
 Si O   1.6336(5)    3_655  52_555  no
 O  O   2.7002(10)  54_555  90_555  no
 O  O   2.7705(10)  54_555  72_555  no
 O  O   2.6139(8)   52_555  54_555  no
 O  O   2.7171(8)   52_555  11_555  no
 O  O   2.4967(10)  52_555  73_555  no
 O  O   2.7491(9)   52_555  17_555  no

#------------------------------------------------------------------------------
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
 O Mg O  69.29(3) 52_555  67_555  73_555  no
 O Mg O  70.40(2) 52_555  67_555  54_555  no
 O Al O  87.78(2) 52_555   4_555  54_555  no
 O Al O  92.22(2) 52_555   4_555  11_555  no
 O Si O  99.67(3) 52_555   3_655  73_555  no
 O Si O 114.58(2) 52_555   3_655  17_555  no

#------------------------------------------------------------------------------
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
 ?   ?   ?   ?   ?   ?


#------------------------------------------------------------------------------
data_pyrope_122.3K
#------------------------------------------------------------------------------
# CHEMICAL DATA 
_chemical_formula_sum                  'Al2 Mg3 O12 Si3'
_chemical_formula_moiety               ?
_chemical_formula_iupac                ?
_chemical_formula_weight               403.13
_chemical_melting_point                ?
#------------------------------------------------------------------------------
# CRYSTAL DATA 
_symmetry_cell_setting                 cubic
_symmetry_space_group_name_H-M        'I a -3 d'
_symmetry_space_group_name_Hall       '-I 4bd 2c 3'
_symmetry_Int_Tables_number            230
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,-y,1/2+z
-x,1/2+y,1/2-z
1/2+x,1/2-y,-z
z,x,y
1/2+z,1/2-x,-y
1/2-z,-x,1/2+y
-z,1/2+x,1/2-y
y,z,x
-y,1/2+z,1/2-x
1/2+y,1/2-z,-x
1/2-y,-z,1/2+x
3/4+y,1/4+x,1/4-z
3/4-y,3/4-x,3/4-z
1/4+y,1/4-x,3/4+z
1/4-y,3/4+x,1/4+z
3/4+x,1/4+z,1/4-y
1/4-x,3/4+z,1/4+y
3/4-x,3/4-z,3/4-y
1/4+x,1/4-z,3/4+y
3/4+z,1/4+y,1/4-x
1/4+z,1/4-y,3/4+x
1/4-z,3/4+y,1/4+x
3/4-z,3/4-y,3/4-x
1/2+x,1/2+y,1/2+z
-x,1/2-y,z
1/2-x,y,-z
x,-y,1/2-z
1/2+z,1/2+x,1/2+y
z,-x,1/2-y
-z,1/2-x,y
1/2-z,x,-y
1/2+y,1/2+z,1/2+x
1/2-y,z,-x
y,-z,1/2-x
-y,1/2-z,x
1/4+y,3/4+x,3/4-z
1/4-y,1/4-x,1/4-z
3/4+y,3/4-x,1/4+z
3/4-y,1/4+x,3/4+z
1/4+x,3/4+z,3/4-y
3/4-x,1/4+z,3/4+y
1/4-x,1/4-z,1/4-y
3/4+x,3/4-z,1/4+y
1/4+z,3/4+y,3/4-x
3/4+z,3/4-y,1/4+x
3/4-z,1/4+y,3/4+x
1/4-z,1/4-y,1/4-x
-x,-y,-z
1/2+x,y,1/2-z
x,1/2-y,1/2+z
1/2-x,1/2+y,z
-z,-x,-y
1/2-z,1/2+x,y
1/2+z,x,1/2-y
z,1/2-x,1/2+y
-y,-z,-x
y,1/2-z,1/2+x
1/2-y,1/2+z,x
1/2+y,z,1/2-x
1/4-y,3/4-x,3/4+z
1/4+y,1/4+x,1/4+z
3/4-y,3/4+x,1/4-z
3/4+y,1/4-x,3/4-z
1/4-x,3/4-z,3/4+y
3/4+x,1/4-z,3/4-y
1/4+x,1/4+z,1/4+y
3/4-x,3/4+z,1/4-y
1/4-z,3/4-y,3/4+x
3/4-z,3/4+y,1/4-x
3/4+z,1/4-y,3/4-x
1/4+z,1/4+y,1/4+x
1/2-x,1/2-y,1/2-z
x,1/2+y,-z
1/2+x,-y,z
-x,y,1/2+z
1/2-z,1/2-x,1/2-y
-z,x,1/2+y
z,1/2+x,-y
1/2+z,-x,y
1/2-y,1/2-z,1/2-x
1/2+y,-z,x
-y,z,1/2+x
y,1/2+z,-x
3/4-y,1/4-x,1/4+z
3/4+y,3/4+x,3/4+z
1/4-y,1/4+x,3/4-z
1/4+y,3/4-x,1/4-z
3/4-x,1/4-z,1/4+y
1/4+x,3/4-z,1/4-y
3/4+x,3/4+z,3/4+y
1/4-x,1/4+z,3/4-y
3/4-z,1/4-y,1/4+x
1/4-z,1/4+y,3/4-x
1/4+z,3/4-y,1/4-x
3/4+z,3/4+y,3/4+x
_cell_length_a                         11.4425(3)
_cell_length_b                         11.4425(3)
_cell_length_c                         11.4425(3)
_cell_angle_alpha                      90.0000
_cell_angle_beta                       90.0000
_cell_angle_gamma                      90.0000
_cell_volume                           1498.16(7)
_cell_formula_units_Z                  8
_cell_measurement_reflns_used          25
_cell_measurement_theta_min            22.0
_cell_measurement_theta_max            25.5
_cell_measurement_temperature          122.3
#------------------------------------------------------------------------------
_exptl_crystal_description            'ellipsoid'
_exptl_crystal_colour                 'colourless'
_exptl_crystal_size_max                0.14
_exptl_crystal_size_mid                0.11
_exptl_crystal_size_min                0.11
_exptl_crystal_size_rad                ?
_exptl_crystal_density_diffrn          3.576
_exptl_crystal_density_meas            ?
_exptl_crystal_density_method         'not measured'
_exptl_crystal_F_000                   1600
_exptl_absorpt_coefficient_mu          1.213
_exptl_absorpt_correction_type         psi-scan
_exptl_absorpt_process_details        '(North, Phillips & Mathews, 1968)'
_exptl_absorpt_correction_T_min        0.852
_exptl_absorpt_correction_T_max        0.875
#------------------------------------------------------------------------------
# EXPERIMENTAL DATA 
_diffrn_ambient_temperature            122.3
_diffrn_radiation_type                'Mo K\a'
_diffrn_radiation_wavelength           0.71069
_diffrn_measurement_device_type       'Rigaku AFC7R'
_diffrn_measurement_method             ω-2θ
_diffrn_reflns_number                  1967
_diffrn_reflns_av_R_equivalents        0.0108
_diffrn_reflns_theta_max               50.00
_diffrn_measured_fraction_theta_max    1.0000
_diffrn_reflns_theta_full              50.00
_diffrn_measured_fraction_theta_full   1.0000
_diffrn_reflns_limit_h_min             0
_diffrn_reflns_limit_h_max             24
_diffrn_reflns_limit_k_min             0
_diffrn_reflns_limit_k_max             24
_diffrn_reflns_limit_l_min             0
_diffrn_reflns_limit_l_max             24
_diffrn_standards_number               3
_diffrn_standards_interval_count       150
_diffrn_standards_decay_%              none
#------------------------------------------------------------------------------
# REFINEMENT DATA 
_refine_special_details
;
?
;
_reflns_number_total                   663
_reflns_number_gt                      333
_reflns_threshold_expression           F>6.0σ(F)
_refine_ls_structure_factor_coef       F
_refine_ls_R_factor_gt                 0.0154
_refine_ls_wR_factor_ref               0.0104
_refine_ls_hydrogen_treatment          ?
_refine_ls_number_reflns               324
_refine_ls_number_parameters           18
_refine_ls_goodness_of_fit_ref         2.017
_refine_ls_weighting_scheme            sigma
_refine_ls_weighting_details           'w = 1/σ²(F)'
_refine_ls_shift/su_max                0.00013
_refine_diff_density_max               0.294
_refine_diff_density_min              -0.298
_refine_ls_extinction_method           
   'isotropic Type I (Becker & Coppens, 1974a and 1974b)'
_refine_ls_extinction_coef             '0.91(12)\\times10^3^'
_refine_ls_abs_structure_details       ?
_refine_ls_abs_structure_Flack         ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
  'Mg' 'Mg2+'  0.0486 0.0363 
;International Tables for Crystallography 
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.3)
;
  'Al' 'Al3+'  0.0645 0.0514 
;International Tables for Crystallography 
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.3)
;
  'Si' 'Si4+'  0.0817 0.0704 
;International Tables for Crystallography 
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.3)
;
  'O' 'O2-'  0.0106 0.0060 
;Tokonami (1965) (Acta Cryst. 19, 486), 
International Tables for Crystallography (1992, Vol. C, Table 4.2.6.8)
;
#------------------------------------------------------------------------------
# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS 
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
 Mg     Mg  0.1250      0.0000      0.2500      0.00540(3) Uani 1.00 d S . .
 Al     Al  0.0000      0.0000      0.0000      0.00279(1) Uani 1.00 d S . .
 Si     Si  0.3750      0.0000      0.2500      0.00267(1) Uani 1.00 d S . .
 O      O  -0.03294(5)  0.05040(5)  0.15337(5)  0.00388(3) Uani 1.00 d . . .

#------------------------------------------------------------------------------
_computing_data_collection    'WinAFC Version 1.03 (Rigaku Corporation, 1999)'
_computing_cell_refinement    'WinAFC Version 1.03 (Rigaku Corporation, 1999)'
_computing_data_reduction
'RADY (Sasaki, 1987)'
_computing_structure_solution
?
_computing_structure_refinement
'RADY (Sasaki, 1987)'
_computing_publication_material
?
_computing_molecular_graphics         'ATOMS for Windows (Dowty, 2000)'
#------------------------------------------------------------------------------
_geom_special_details
;
 ?
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
 Mg O   2.1957(6)   67_555  52_555  no
 Mg O   2.3375(6)   67_555  54_555  no
 Al O   1.8853(6)    4_555  52_555  no
 Si O   1.6324(6)    3_655  52_555  no
 O  O   2.7040(12)  54_555  90_555  no
 O  O   2.7740(12)  54_555  72_555  no
 O  O   2.6158(10)  52_555  54_555  no
 O  O   2.7157(10)  52_555  11_555  no
 O  O   2.4941(12)  52_555  73_555  no
 O  O   2.7475(11)  52_555  17_555  no

#------------------------------------------------------------------------------
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
 O Mg O  69.21(3) 52_555  67_555  73_555  no
 O Mg O  70.40(3) 52_555  67_555  54_555  no
 O Al O  87.85(3) 52_555   4_555  54_555  no
 O Al O  92.15(3) 52_555   4_555  11_555  no
 O Si O  99.62(4) 52_555   3_655  73_555  no
 O Si O 114.61(2) 52_555   3_655  17_555  no

#------------------------------------------------------------------------------
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
 ?   ?   ?   ?   ?   ?


#------------------------------------------------------------------------------
data_pyrope_173.7K
#------------------------------------------------------------------------------
# CHEMICAL DATA 
_chemical_formula_sum                  'Al2 Mg3 O12 Si3'
_chemical_formula_moiety               ?
_chemical_formula_iupac                ?
_chemical_formula_weight               403.13
_chemical_melting_point                ?
#------------------------------------------------------------------------------
# CRYSTAL DATA 
_symmetry_cell_setting                 cubic
_symmetry_space_group_name_H-M        'I a -3 d'
_symmetry_space_group_name_Hall       '-I 4bd 2c 3'
_symmetry_Int_Tables_number            230
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,-y,1/2+z
-x,1/2+y,1/2-z
1/2+x,1/2-y,-z
z,x,y
1/2+z,1/2-x,-y
1/2-z,-x,1/2+y
-z,1/2+x,1/2-y
y,z,x
-y,1/2+z,1/2-x
1/2+y,1/2-z,-x
1/2-y,-z,1/2+x
3/4+y,1/4+x,1/4-z
3/4-y,3/4-x,3/4-z
1/4+y,1/4-x,3/4+z
1/4-y,3/4+x,1/4+z
3/4+x,1/4+z,1/4-y
1/4-x,3/4+z,1/4+y
3/4-x,3/4-z,3/4-y
1/4+x,1/4-z,3/4+y
3/4+z,1/4+y,1/4-x
1/4+z,1/4-y,3/4+x
1/4-z,3/4+y,1/4+x
3/4-z,3/4-y,3/4-x
1/2+x,1/2+y,1/2+z
-x,1/2-y,z
1/2-x,y,-z
x,-y,1/2-z
1/2+z,1/2+x,1/2+y
z,-x,1/2-y
-z,1/2-x,y
1/2-z,x,-y
1/2+y,1/2+z,1/2+x
1/2-y,z,-x
y,-z,1/2-x
-y,1/2-z,x
1/4+y,3/4+x,3/4-z
1/4-y,1/4-x,1/4-z
3/4+y,3/4-x,1/4+z
3/4-y,1/4+x,3/4+z
1/4+x,3/4+z,3/4-y
3/4-x,1/4+z,3/4+y
1/4-x,1/4-z,1/4-y
3/4+x,3/4-z,1/4+y
1/4+z,3/4+y,3/4-x
3/4+z,3/4-y,1/4+x
3/4-z,1/4+y,3/4+x
1/4-z,1/4-y,1/4-x
-x,-y,-z
1/2+x,y,1/2-z
x,1/2-y,1/2+z
1/2-x,1/2+y,z
-z,-x,-y
1/2-z,1/2+x,y
1/2+z,x,1/2-y
z,1/2-x,1/2+y
-y,-z,-x
y,1/2-z,1/2+x
1/2-y,1/2+z,x
1/2+y,z,1/2-x
1/4-y,3/4-x,3/4+z
1/4+y,1/4+x,1/4+z
3/4-y,3/4+x,1/4-z
3/4+y,1/4-x,3/4-z
1/4-x,3/4-z,3/4+y
3/4+x,1/4-z,3/4-y
1/4+x,1/4+z,1/4+y
3/4-x,3/4+z,1/4-y
1/4-z,3/4-y,3/4+x
3/4-z,3/4+y,1/4-x
3/4+z,1/4-y,3/4-x
1/4+z,1/4+y,1/4+x
1/2-x,1/2-y,1/2-z
x,1/2+y,-z
1/2+x,-y,z
-x,y,1/2+z
1/2-z,1/2-x,1/2-y
-z,x,1/2+y
z,1/2+x,-y
1/2+z,-x,y
1/2-y,1/2-z,1/2-x
1/2+y,-z,x
-y,z,1/2+x
y,1/2+z,-x
3/4-y,1/4-x,1/4+z
3/4+y,3/4+x,3/4+z
1/4-y,1/4+x,3/4-z
1/4+y,3/4-x,1/4-z
3/4-x,1/4-z,1/4+y
1/4+x,3/4-z,1/4-y
3/4+x,3/4+z,3/4+y
1/4-x,1/4+z,3/4-y
3/4-z,1/4-y,1/4+x
1/4-z,1/4+y,3/4-x
1/4+z,3/4-y,1/4-x
3/4+z,3/4+y,3/4+x
_cell_length_a                         11.4450(3)
_cell_length_b                         11.4450(3)
_cell_length_c                         11.4450(3)
_cell_angle_alpha                      90.0000
_cell_angle_beta                       90.0000
_cell_angle_gamma                      90.0000
_cell_volume                           1499.15(7)
_cell_formula_units_Z                  8
_cell_measurement_reflns_used          25
_cell_measurement_theta_min            22.0
_cell_measurement_theta_max            25.5
_cell_measurement_temperature          173.7
#------------------------------------------------------------------------------
_exptl_crystal_description            'ellipsoid'
_exptl_crystal_colour                 'colourless'
_exptl_crystal_size_max                0.14
_exptl_crystal_size_mid                0.11
_exptl_crystal_size_min                0.11
_exptl_crystal_size_rad                ?
_exptl_crystal_density_diffrn          3.573
_exptl_crystal_density_meas            ?
_exptl_crystal_density_method         'not measured'
_exptl_crystal_F_000                   1600
_exptl_absorpt_coefficient_mu          1.212
_exptl_absorpt_correction_type         psi-scan
_exptl_absorpt_process_details        '(North, Phillips & Mathews, 1968)'
_exptl_absorpt_correction_T_min        0.852
_exptl_absorpt_correction_T_max        0.875
#------------------------------------------------------------------------------
# EXPERIMENTAL DATA 
_diffrn_ambient_temperature           173.7
_diffrn_radiation_type                'Mo K\a'
_diffrn_radiation_wavelength           0.71069
_diffrn_measurement_device_type       'Rigaku AFC7R'
_diffrn_measurement_method             ω-2θ
_diffrn_reflns_number                  1967
_diffrn_reflns_av_R_equivalents        0.0098
_diffrn_reflns_theta_max               50.00
_diffrn_measured_fraction_theta_max    1.0000
_diffrn_reflns_theta_full              50.00
_diffrn_measured_fraction_theta_full   1.0000
_diffrn_reflns_limit_h_min             0
_diffrn_reflns_limit_h_max             24
_diffrn_reflns_limit_k_min             0
_diffrn_reflns_limit_k_max             24
_diffrn_reflns_limit_l_min             0
_diffrn_reflns_limit_l_max             24
_diffrn_standards_number               3
_diffrn_standards_interval_count       150
_diffrn_standards_decay_%              none
#------------------------------------------------------------------------------
# REFINEMENT DATA 
_refine_special_details
;
?
;
_reflns_number_total                   663
_reflns_number_gt                      329
_reflns_threshold_expression           F>6.0σ(F)
_refine_ls_structure_factor_coef       F
_refine_ls_R_factor_gt                 0.0159
_refine_ls_wR_factor_ref               0.0094
_refine_ls_hydrogen_treatment          ?
_refine_ls_number_reflns               320
_refine_ls_number_parameters           18
_refine_ls_goodness_of_fit_ref         1.824
_refine_ls_weighting_scheme            sigma
_refine_ls_weighting_details           'w = 1/σ²(F)'
_refine_ls_shift/su_max                0.00003
_refine_diff_density_max               0.272
_refine_diff_density_min              -0.283
_refine_ls_extinction_method           
   'isotropic Type I (Becker & Coppens, 1974a and 1974b)'
_refine_ls_extinction_coef             '1.05(11)\\times10^3^'
_refine_ls_abs_structure_details       ?
_refine_ls_abs_structure_Flack         ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
  'Mg' 'Mg2+'  0.0486 0.0363 
;International Tables for Crystallography 
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.3)
;
  'Al' 'Al3+'  0.0645 0.0514 
;International Tables for Crystallography 
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.3)
;
  'Si' 'Si4+'  0.0817 0.0704 
;International Tables for Crystallography 
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.3)
;
  'O' 'O2-'  0.0106 0.0060 
;Tokonami (1965) (Acta Cryst. 19, 486), 
International Tables for Crystallography (1992, Vol. C, Table 4.2.6.8)
;
#------------------------------------------------------------------------------
# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS 
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
 Mg     Mg  0.1250      0.0000      0.2500      0.00662(3) Uani 1.00 d S . .
 Al     Al  0.0000      0.0000      0.0000      0.00307(1) Uani 1.00 d S . .
 Si     Si  0.3750      0.0000      0.2500      0.00293(1) Uani 1.00 d S . .
 O      O  -0.03298(5)  0.05053(5)  0.15350(5)  0.00422(3) Uani 1.00 d . . .

#------------------------------------------------------------------------------
_computing_data_collection    'WinAFC Version 1.03 (Rigaku Corporation, 1999)'
_computing_cell_refinement    'WinAFC Version 1.03 (Rigaku Corporation, 1999)'
_computing_data_reduction
'RADY (Sasaki, 1987)'
_computing_structure_solution
?
_computing_structure_refinement
'RADY (Sasaki, 1987)'
_computing_publication_material
?
_computing_molecular_graphics         'ATOMS for Windows (Dowty, 2000)'
#------------------------------------------------------------------------------
_geom_special_details
;
 ?
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
 Mg O   2.1962(5)   67_555  52_555  no
 Mg O   2.3368(5)   67_555  54_555  no
 Al O   1.8876(5)    4_555  52_555  no
 Si O   1.6321(5)    3_655  52_555  no
 O  O   2.7014(11)  54_555  90_555  no
 O  O   2.7726(11)  54_555  72_555  no
 O  O   2.6186(9)   52_555  54_555  no
 O  O   2.7195(9)   52_555  11_555  no
 O  O   2.4935(11)  52_555  73_555  no
 O  O   2.7470(10)  52_555  17_555  no

#------------------------------------------------------------------------------
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
 O Mg O  69.18(3) 52_555  67_555  73_555  no
 O Mg O  70.50(3) 52_555  67_555  54_555  no
 O Al O  87.83(2) 52_555   4_555  54_555  no
 O Al O  92.17(2) 52_555   4_555  11_555  no
 O Si O  99.62(4) 52_555   3_655  73_555  no
 O Si O 114.61(2) 52_555   3_655  17_555  no

#------------------------------------------------------------------------------
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
 ?   ?   ?   ?   ?   ?


#------------------------------------------------------------------------------
data_pyrope_223.3K
#------------------------------------------------------------------------------
# CHEMICAL DATA 
_chemical_formula_sum                  'Al2 Mg3 O12 Si3'
_chemical_formula_moiety               ?
_chemical_formula_iupac                ?
_chemical_formula_weight               403.13
_chemical_melting_point                ?
#------------------------------------------------------------------------------
# CRYSTAL DATA 
_symmetry_cell_setting                 cubic
_symmetry_space_group_name_H-M        'I a -3 d'
_symmetry_space_group_name_Hall       '-I 4bd 2c 3'
_symmetry_Int_Tables_number            230
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,-y,1/2+z
-x,1/2+y,1/2-z
1/2+x,1/2-y,-z
z,x,y
1/2+z,1/2-x,-y
1/2-z,-x,1/2+y
-z,1/2+x,1/2-y
y,z,x
-y,1/2+z,1/2-x
1/2+y,1/2-z,-x
1/2-y,-z,1/2+x
3/4+y,1/4+x,1/4-z
3/4-y,3/4-x,3/4-z
1/4+y,1/4-x,3/4+z
1/4-y,3/4+x,1/4+z
3/4+x,1/4+z,1/4-y
1/4-x,3/4+z,1/4+y
3/4-x,3/4-z,3/4-y
1/4+x,1/4-z,3/4+y
3/4+z,1/4+y,1/4-x
1/4+z,1/4-y,3/4+x
1/4-z,3/4+y,1/4+x
3/4-z,3/4-y,3/4-x
1/2+x,1/2+y,1/2+z
-x,1/2-y,z
1/2-x,y,-z
x,-y,1/2-z
1/2+z,1/2+x,1/2+y
z,-x,1/2-y
-z,1/2-x,y
1/2-z,x,-y
1/2+y,1/2+z,1/2+x
1/2-y,z,-x
y,-z,1/2-x
-y,1/2-z,x
1/4+y,3/4+x,3/4-z
1/4-y,1/4-x,1/4-z
3/4+y,3/4-x,1/4+z
3/4-y,1/4+x,3/4+z
1/4+x,3/4+z,3/4-y
3/4-x,1/4+z,3/4+y
1/4-x,1/4-z,1/4-y
3/4+x,3/4-z,1/4+y
1/4+z,3/4+y,3/4-x
3/4+z,3/4-y,1/4+x
3/4-z,1/4+y,3/4+x
1/4-z,1/4-y,1/4-x
-x,-y,-z
1/2+x,y,1/2-z
x,1/2-y,1/2+z
1/2-x,1/2+y,z
-z,-x,-y
1/2-z,1/2+x,y
1/2+z,x,1/2-y
z,1/2-x,1/2+y
-y,-z,-x
y,1/2-z,1/2+x
1/2-y,1/2+z,x
1/2+y,z,1/2-x
1/4-y,3/4-x,3/4+z
1/4+y,1/4+x,1/4+z
3/4-y,3/4+x,1/4-z
3/4+y,1/4-x,3/4-z
1/4-x,3/4-z,3/4+y
3/4+x,1/4-z,3/4-y
1/4+x,1/4+z,1/4+y
3/4-x,3/4+z,1/4-y
1/4-z,3/4-y,3/4+x
3/4-z,3/4+y,1/4-x
3/4+z,1/4-y,3/4-x
1/4+z,1/4+y,1/4+x
1/2-x,1/2-y,1/2-z
x,1/2+y,-z
1/2+x,-y,z
-x,y,1/2+z
1/2-z,1/2-x,1/2-y
-z,x,1/2+y
z,1/2+x,-y
1/2+z,-x,y
1/2-y,1/2-z,1/2-x
1/2+y,-z,x
-y,z,1/2+x
y,1/2+z,-x
3/4-y,1/4-x,1/4+z
3/4+y,3/4+x,3/4+z
1/4-y,1/4+x,3/4-z
1/4+y,3/4-x,1/4-z
3/4-x,1/4-z,1/4+y
1/4+x,3/4-z,1/4-y
3/4+x,3/4+z,3/4+y
1/4-x,1/4+z,3/4-y
3/4-z,1/4-y,1/4+x
1/4-z,1/4+y,3/4-x
1/4+z,3/4-y,1/4-x
3/4+z,3/4+y,3/4+x
_cell_length_a                         11.4508(2)
_cell_length_b                         11.4508(2)
_cell_length_c                         11.4508(2)
_cell_angle_alpha                      90.0000
_cell_angle_beta                       90.0000
_cell_angle_gamma                      90.0000
_cell_volume                           1501.45(5)
_cell_formula_units_Z                  8
_cell_measurement_reflns_used          25
_cell_measurement_theta_min            22.0
_cell_measurement_theta_max            25.5
_cell_measurement_temperature          223.3
#------------------------------------------------------------------------------
_exptl_crystal_description            'ellipsoid'
_exptl_crystal_colour                 'colourless'
_exptl_crystal_size_max                0.14
_exptl_crystal_size_mid                0.11
_exptl_crystal_size_min                0.11
_exptl_crystal_size_rad                ?
_exptl_crystal_density_diffrn          3.568
_exptl_crystal_density_meas            ?
_exptl_crystal_density_method         'not measured'
_exptl_crystal_F_000                   1600
_exptl_absorpt_coefficient_mu          1.211
_exptl_absorpt_correction_type         psi-scan
_exptl_absorpt_process_details        '(North, Phillips & Mathews, 1968)'
_exptl_absorpt_correction_T_min        0.852
_exptl_absorpt_correction_T_max        0.875
#------------------------------------------------------------------------------
# EXPERIMENTAL DATA 
_diffrn_ambient_temperature            223.3
_diffrn_radiation_type                'Mo K\a'
_diffrn_radiation_wavelength           0.71069
_diffrn_measurement_device_type       'Rigaku AFC7R'
_diffrn_measurement_method             ω-2θ
_diffrn_reflns_number                  1973
_diffrn_reflns_av_R_equivalents        0.0098
_diffrn_reflns_theta_max               50.00
_diffrn_measured_fraction_theta_max    1.0000
_diffrn_reflns_theta_full              50.00
_diffrn_measured_fraction_theta_full   1.0000
_diffrn_reflns_limit_h_min             0
_diffrn_reflns_limit_h_max             24
_diffrn_reflns_limit_k_min             0
_diffrn_reflns_limit_k_max             24
_diffrn_reflns_limit_l_min             0
_diffrn_reflns_limit_l_max             24
_diffrn_standards_number               3
_diffrn_standards_interval_count       150
_diffrn_standards_decay_%              none
#------------------------------------------------------------------------------
# REFINEMENT DATA 
_refine_special_details
;
?
;
_reflns_number_total                   663
_reflns_number_gt                      335
_reflns_threshold_expression           F>6.0σ(F)
_refine_ls_structure_factor_coef       F
_refine_ls_R_factor_gt                 0.0153
_refine_ls_wR_factor_ref               0.0089
_refine_ls_hydrogen_treatment          ?
_refine_ls_number_reflns               326
_refine_ls_number_parameters           18
_refine_ls_goodness_of_fit_ref         1.690
_refine_ls_weighting_scheme            sigma
_refine_ls_weighting_details           'w = 1/σ²(F)'
_refine_ls_shift/su_max                0.00012
_refine_diff_density_max               0.273
_refine_diff_density_min              -0.383
_refine_ls_extinction_method           
   'isotropic Type I (Becker & Coppens, 1974a and 1974b)'
_refine_ls_extinction_coef             '0.93(11)\\times10^3^'
_refine_ls_abs_structure_details       ?
_refine_ls_abs_structure_Flack         ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
  'Mg' 'Mg2+'  0.0486 0.0363 
;International Tables for Crystallography 
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.3)
;
  'Al' 'Al3+'  0.0645 0.0514 
;International Tables for Crystallography 
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.3)
;
  'Si' 'Si4+'  0.0817 0.0704 
;International Tables for Crystallography 
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.3)
;
  'O' 'O2-'  0.0106 0.0060 
;Tokonami (1965) (Acta Cryst. 19, 486), 
International Tables for Crystallography (1992, Vol. C, Table 4.2.6.8)
;
#------------------------------------------------------------------------------
# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS 
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
 Mg     Mg  0.1250      0.0000      0.2500      0.00777(3) Uani 1.00 d S . .
 Al     Al  0.0000      0.0000      0.0000      0.00352(1) Uani 1.00 d S . .
 Si     Si  0.3750      0.0000      0.2500      0.00317(1) Uani 1.00 d S . .
 O      O  -0.03303(4)  0.05037(4)  0.15341(4)  0.00472(3) Uani 1.00 d . . .

#------------------------------------------------------------------------------
_computing_data_collection    'WinAFC Version 1.03 (Rigaku Corporation, 1999)'
_computing_cell_refinement    'WinAFC Version 1.03 (Rigaku Corporation, 1999)'
_computing_data_reduction
'RADY (Sasaki, 1987)'
_computing_structure_solution
?
_computing_structure_refinement
'RADY (Sasaki, 1987)'
_computing_publication_material
?
_computing_molecular_graphics         'ATOMS for Windows (Dowty, 2000)'
#------------------------------------------------------------------------------
_geom_special_details
;
 ?
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
 Mg O   2.1979(5)   67_555  52_555  no
 Mg O   2.3398(5)   67_555  54_555  no
 Al O   1.8872(5)    4_555  52_555  no
 Si O   1.6325(5)    3_655  52_555  no
 O  O   2.7069(10)  54_555  90_555  no
 O  O   2.7753(10)  54_555  72_555  no
 O  O   2.6196(9)   52_555  54_555  no
 O  O   2.7174(9)   52_555  11_555  no
 O  O   2.4947(10)  52_555  73_555  no
 O  O   2.7473(9)   52_555  17_555  no

#------------------------------------------------------------------------------
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
 O Mg O  69.16(3) 52_555  67_555  73_555  no
 O Mg O  70.44(3) 52_555  67_555  54_555  no
 O Al O  87.90(2) 52_555   4_555  54_555  no
 O Al O  92.10(2) 52_555   4_555  11_555  no
 O Si O  99.65(3) 52_555   3_655  73_555  no
 O Si O 114.59(2) 52_555   3_655  17_555  no

#------------------------------------------------------------------------------
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
 ?   ?   ?   ?   ?   ?


#------------------------------------------------------------------------------
data_pyrope_273.6K
#------------------------------------------------------------------------------
# CHEMICAL DATA 
_chemical_formula_sum                  'Al2 Mg3 O12 Si3'
_chemical_formula_moiety               ?
_chemical_formula_iupac                ?
_chemical_formula_weight               403.13
_chemical_melting_point                ?
#------------------------------------------------------------------------------
# CRYSTAL DATA 
_symmetry_cell_setting                 cubic
_symmetry_space_group_name_H-M        'I a -3 d'
_symmetry_space_group_name_Hall       '-I 4bd 2c 3'
_symmetry_Int_Tables_number            230
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,-y,1/2+z
-x,1/2+y,1/2-z
1/2+x,1/2-y,-z
z,x,y
1/2+z,1/2-x,-y
1/2-z,-x,1/2+y
-z,1/2+x,1/2-y
y,z,x
-y,1/2+z,1/2-x
1/2+y,1/2-z,-x
1/2-y,-z,1/2+x
3/4+y,1/4+x,1/4-z
3/4-y,3/4-x,3/4-z
1/4+y,1/4-x,3/4+z
1/4-y,3/4+x,1/4+z
3/4+x,1/4+z,1/4-y
1/4-x,3/4+z,1/4+y
3/4-x,3/4-z,3/4-y
1/4+x,1/4-z,3/4+y
3/4+z,1/4+y,1/4-x
1/4+z,1/4-y,3/4+x
1/4-z,3/4+y,1/4+x
3/4-z,3/4-y,3/4-x
1/2+x,1/2+y,1/2+z
-x,1/2-y,z
1/2-x,y,-z
x,-y,1/2-z
1/2+z,1/2+x,1/2+y
z,-x,1/2-y
-z,1/2-x,y
1/2-z,x,-y
1/2+y,1/2+z,1/2+x
1/2-y,z,-x
y,-z,1/2-x
-y,1/2-z,x
1/4+y,3/4+x,3/4-z
1/4-y,1/4-x,1/4-z
3/4+y,3/4-x,1/4+z
3/4-y,1/4+x,3/4+z
1/4+x,3/4+z,3/4-y
3/4-x,1/4+z,3/4+y
1/4-x,1/4-z,1/4-y
3/4+x,3/4-z,1/4+y
1/4+z,3/4+y,3/4-x
3/4+z,3/4-y,1/4+x
3/4-z,1/4+y,3/4+x
1/4-z,1/4-y,1/4-x
-x,-y,-z
1/2+x,y,1/2-z
x,1/2-y,1/2+z
1/2-x,1/2+y,z
-z,-x,-y
1/2-z,1/2+x,y
1/2+z,x,1/2-y
z,1/2-x,1/2+y
-y,-z,-x
y,1/2-z,1/2+x
1/2-y,1/2+z,x
1/2+y,z,1/2-x
1/4-y,3/4-x,3/4+z
1/4+y,1/4+x,1/4+z
3/4-y,3/4+x,1/4-z
3/4+y,1/4-x,3/4-z
1/4-x,3/4-z,3/4+y
3/4+x,1/4-z,3/4-y
1/4+x,1/4+z,1/4+y
3/4-x,3/4+z,1/4-y
1/4-z,3/4-y,3/4+x
3/4-z,3/4+y,1/4-x
3/4+z,1/4-y,3/4-x
1/4+z,1/4+y,1/4+x
1/2-x,1/2-y,1/2-z
x,1/2+y,-z
1/2+x,-y,z
-x,y,1/2+z
1/2-z,1/2-x,1/2-y
-z,x,1/2+y
z,1/2+x,-y
1/2+z,-x,y
1/2-y,1/2-z,1/2-x
1/2+y,-z,x
-y,z,1/2+x
y,1/2+z,-x
3/4-y,1/4-x,1/4+z
3/4+y,3/4+x,3/4+z
1/4-y,1/4+x,3/4-z
1/4+y,3/4-x,1/4-z
3/4-x,1/4-z,1/4+y
1/4+x,3/4-z,1/4-y
3/4+x,3/4+z,3/4+y
1/4-x,1/4+z,3/4-y
3/4-z,1/4-y,1/4+x
1/4-z,1/4+y,3/4-x
1/4+z,3/4-y,1/4-x
3/4+z,3/4+y,3/4+x
_cell_length_a                         11.4548(2)
_cell_length_b                         11.4548(2)
_cell_length_c                         11.4548(2)
_cell_angle_alpha                      90.0000
_cell_angle_beta                       90.0000
_cell_angle_gamma                      90.0000
_cell_volume                           1503.01(5)
_cell_formula_units_Z                  8
_cell_measurement_reflns_used          25
_cell_measurement_theta_min            22.0
_cell_measurement_theta_max            25.5
_cell_measurement_temperature          273.6
#------------------------------------------------------------------------------
_exptl_crystal_description            'ellipsoid'
_exptl_crystal_colour                 'colourless'
_exptl_crystal_size_max                0.14
_exptl_crystal_size_mid                0.11
_exptl_crystal_size_min                0.11
_exptl_crystal_size_rad                ?
_exptl_crystal_density_diffrn          3.564
_exptl_crystal_density_meas            ?
_exptl_crystal_density_method         'not measured'
_exptl_crystal_F_000                   1600
_exptl_absorpt_coefficient_mu          1.209
_exptl_absorpt_correction_type         psi-scan
_exptl_absorpt_process_details        '(North, Phillips & Mathews, 1968)'
_exptl_absorpt_correction_T_min        0.852
_exptl_absorpt_correction_T_max        0.875
#------------------------------------------------------------------------------
# EXPERIMENTAL DATA 
_diffrn_ambient_temperature           273.6
_diffrn_radiation_type                'Mo K\a'
_diffrn_radiation_wavelength           0.71069
_diffrn_measurement_device_type       'Rigaku AFC7R'
_diffrn_measurement_method             ω-2θ
_diffrn_reflns_number                  1973
_diffrn_reflns_av_R_equivalents        0.0088
_diffrn_reflns_theta_max               50.00
_diffrn_measured_fraction_theta_max    1.0000
_diffrn_reflns_theta_full              50.00
_diffrn_measured_fraction_theta_full   1.0000
_diffrn_reflns_limit_h_min             0
_diffrn_reflns_limit_h_max             24
_diffrn_reflns_limit_k_min             0
_diffrn_reflns_limit_k_max             24
_diffrn_reflns_limit_l_min             0
_diffrn_reflns_limit_l_max             24
_diffrn_standards_number               3
_diffrn_standards_interval_count       150
_diffrn_standards_decay_%              none
#------------------------------------------------------------------------------
# REFINEMENT DATA 
_refine_special_details
;
?
;
_reflns_number_total                   663
_reflns_number_gt                      337
_reflns_threshold_expression           F>6.0σ(F)
_refine_ls_structure_factor_coef       F
_refine_ls_R_factor_gt                 0.0155
_refine_ls_wR_factor_ref               0.0081
_refine_ls_hydrogen_treatment          ?
_refine_ls_number_reflns               328
_refine_ls_number_parameters           18
_refine_ls_goodness_of_fit_ref         1.627
_refine_ls_weighting_scheme            sigma
_refine_ls_weighting_details           'w = 1/σ²(F)'
_refine_ls_shift/su_max                0.00005
_refine_diff_density_max               0.279
_refine_diff_density_min              -0.357
_refine_ls_extinction_method           
   'isotropic Type I (Becker & Coppens, 1974a and 1974b)'
_refine_ls_extinction_coef             '0.77(10)\\times10^3^'
_refine_ls_abs_structure_details       ?
_refine_ls_abs_structure_Flack         ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
  'Mg' 'Mg2+'  0.0486 0.0363 
;International Tables for Crystallography 
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.3)
;
  'Al' 'Al3+'  0.0645 0.0514 
;International Tables for Crystallography 
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.3)
;
  'Si' 'Si4+'  0.0817 0.0704 
;International Tables for Crystallography 
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.3)
;
  'O' 'O2-'  0.0106 0.0060 
;Tokonami (1965) (Acta Cryst. 19, 486), 
International Tables for Crystallography (1992, Vol. C, Table 4.2.6.8)
;
#------------------------------------------------------------------------------
# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS 
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
 Mg     Mg  0.1250      0.0000      0.2500      0.00901(3) Uani 1.00 d S . .
 Al     Al  0.0000      0.0000      0.0000      0.00399(1) Uani 1.00 d S . .
 Si     Si  0.3750      0.0000      0.2500      0.00372(1) Uani 1.00 d S . .
 O      O  -0.03295(4)  0.05044(4)  0.15340(4)  0.00540(3) Uani 1.00 d . . .

#------------------------------------------------------------------------------
_computing_data_collection    'WinAFC Version 1.03 (Rigaku Corporation, 1999)'
_computing_cell_refinement    'WinAFC Version 1.03 (Rigaku Corporation, 1999)'
_computing_data_reduction
'RADY (Sasaki, 1987)'
_computing_structure_solution
?
_computing_structure_refinement
'RADY (Sasaki, 1987)'
_computing_publication_material
?
_computing_molecular_graphics         'ATOMS for Windows (Dowty, 2000)'
#------------------------------------------------------------------------------
_geom_special_details
;
 ?
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
 Mg O   2.1982(5)   67_555  52_555  no
 Mg O   2.3396(5)   67_555  54_555  no
 Al O   1.8878(5)    4_555  52_555  no
 Si O   1.6340(5)    3_655  52_555  no
 O  O   2.7061(9)  54_555  90_555  no
 O  O   2.7763(9)  54_555  72_555  no
 O  O   2.6191(8)   52_555  54_555  no
 O  O   2.7194(8)   52_555  11_555  no
 O  O   2.4966(9)  52_555  73_555  no
 O  O   2.7502(8)   52_555  17_555  no

#------------------------------------------------------------------------------
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
 O Mg O  69.21(2) 52_555  67_555  73_555  no
 O Mg O  70.43(2) 52_555  67_555  54_555  no
 O Al O  87.85(2) 52_555   4_555  54_555  no
 O Al O  92.15(2) 52_555   4_555  11_555  no
 O Si O  99.63(3) 52_555   3_655  73_555  no
 O Si O 114.61(2) 52_555   3_655  17_555  no

#------------------------------------------------------------------------------
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
 ?   ?   ?   ?   ?   ?


#------------------------------------------------------------------------------
data_pyrope_295K
#------------------------------------------------------------------------------
# CHEMICAL DATA 
_chemical_formula_sum                  'Al2 Mg3 O12 Si3'
_chemical_formula_moiety               ?
_chemical_formula_iupac                ?
_chemical_formula_weight               403.13
_chemical_melting_point                ?
#------------------------------------------------------------------------------
# CRYSTAL DATA 
_symmetry_cell_setting                 cubic
_symmetry_space_group_name_H-M        'I a -3 d'
_symmetry_space_group_name_Hall       '-I 4bd 2c 3'
_symmetry_Int_Tables_number            230
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,-y,1/2+z
-x,1/2+y,1/2-z
1/2+x,1/2-y,-z
z,x,y
1/2+z,1/2-x,-y
1/2-z,-x,1/2+y
-z,1/2+x,1/2-y
y,z,x
-y,1/2+z,1/2-x
1/2+y,1/2-z,-x
1/2-y,-z,1/2+x
3/4+y,1/4+x,1/4-z
3/4-y,3/4-x,3/4-z
1/4+y,1/4-x,3/4+z
1/4-y,3/4+x,1/4+z
3/4+x,1/4+z,1/4-y
1/4-x,3/4+z,1/4+y
3/4-x,3/4-z,3/4-y
1/4+x,1/4-z,3/4+y
3/4+z,1/4+y,1/4-x
1/4+z,1/4-y,3/4+x
1/4-z,3/4+y,1/4+x
3/4-z,3/4-y,3/4-x
1/2+x,1/2+y,1/2+z
-x,1/2-y,z
1/2-x,y,-z
x,-y,1/2-z
1/2+z,1/2+x,1/2+y
z,-x,1/2-y
-z,1/2-x,y
1/2-z,x,-y
1/2+y,1/2+z,1/2+x
1/2-y,z,-x
y,-z,1/2-x
-y,1/2-z,x
1/4+y,3/4+x,3/4-z
1/4-y,1/4-x,1/4-z
3/4+y,3/4-x,1/4+z
3/4-y,1/4+x,3/4+z
1/4+x,3/4+z,3/4-y
3/4-x,1/4+z,3/4+y
1/4-x,1/4-z,1/4-y
3/4+x,3/4-z,1/4+y
1/4+z,3/4+y,3/4-x
3/4+z,3/4-y,1/4+x
3/4-z,1/4+y,3/4+x
1/4-z,1/4-y,1/4-x
-x,-y,-z
1/2+x,y,1/2-z
x,1/2-y,1/2+z
1/2-x,1/2+y,z
-z,-x,-y
1/2-z,1/2+x,y
1/2+z,x,1/2-y
z,1/2-x,1/2+y
-y,-z,-x
y,1/2-z,1/2+x
1/2-y,1/2+z,x
1/2+y,z,1/2-x
1/4-y,3/4-x,3/4+z
1/4+y,1/4+x,1/4+z
3/4-y,3/4+x,1/4-z
3/4+y,1/4-x,3/4-z
1/4-x,3/4-z,3/4+y
3/4+x,1/4-z,3/4-y
1/4+x,1/4+z,1/4+y
3/4-x,3/4+z,1/4-y
1/4-z,3/4-y,3/4+x
3/4-z,3/4+y,1/4-x
3/4+z,1/4-y,3/4-x
1/4+z,1/4+y,1/4+x
1/2-x,1/2-y,1/2-z
x,1/2+y,-z
1/2+x,-y,z
-x,y,1/2+z
1/2-z,1/2-x,1/2-y
-z,x,1/2+y
z,1/2+x,-y
1/2+z,-x,y
1/2-y,1/2-z,1/2-x
1/2+y,-z,x
-y,z,1/2+x
y,1/2+z,-x
3/4-y,1/4-x,1/4+z
3/4+y,3/4+x,3/4+z
1/4-y,1/4+x,3/4-z
1/4+y,3/4-x,1/4-z
3/4-x,1/4-z,1/4+y
1/4+x,3/4-z,1/4-y
3/4+x,3/4+z,3/4+y
1/4-x,1/4+z,3/4-y
3/4-z,1/4-y,1/4+x
1/4-z,1/4+y,3/4-x
1/4+z,3/4-y,1/4-x
3/4+z,3/4+y,3/4+x
_cell_length_a                         11.4572(3)
_cell_length_b                         11.4572(3)
_cell_length_c                         11.4572(3)
_cell_angle_alpha                      90.0000
_cell_angle_beta                       90.0000
_cell_angle_gamma                      90.0000
_cell_volume                           1503.94(7)
_cell_formula_units_Z                  8
_cell_measurement_reflns_used          25
_cell_measurement_theta_min            22.0
_cell_measurement_theta_max            25.5
_cell_measurement_temperature          295
#------------------------------------------------------------------------------
_exptl_crystal_description            'ellipsoid'
_exptl_crystal_colour                 'colourless'
_exptl_crystal_size_max                0.14
_exptl_crystal_size_mid                0.11
_exptl_crystal_size_min                0.11
_exptl_crystal_size_rad                ?
_exptl_crystal_density_diffrn          3.562
_exptl_crystal_density_meas            ?
_exptl_crystal_density_method         'not measured'
_exptl_crystal_F_000                   1600
_exptl_absorpt_coefficient_mu          1.208
_exptl_absorpt_correction_type         psi-scan
_exptl_absorpt_process_details        '(North, Phillips & Mathews, 1968)'
_exptl_absorpt_correction_T_min        0.853
_exptl_absorpt_correction_T_max        0.876
#------------------------------------------------------------------------------
# EXPERIMENTAL DATA 
_diffrn_ambient_temperature           295
_diffrn_radiation_type                'Mo K\a'
_diffrn_radiation_wavelength           0.71069
_diffrn_measurement_device_type       'Rigaku AFC7R'
_diffrn_measurement_method             ω-2θ
_diffrn_reflns_number                  1973
_diffrn_reflns_av_R_equivalents        0.0088
_diffrn_reflns_theta_max               50.00
_diffrn_measured_fraction_theta_max    1.0000
_diffrn_reflns_theta_full              50.00
_diffrn_measured_fraction_theta_full   1.0000
_diffrn_reflns_limit_h_min             0
_diffrn_reflns_limit_h_max             24
_diffrn_reflns_limit_k_min             0
_diffrn_reflns_limit_k_max             24
_diffrn_reflns_limit_l_min             0
_diffrn_reflns_limit_l_max             24
_diffrn_standards_number               3
_diffrn_standards_interval_count       150
_diffrn_standards_decay_%              none
#------------------------------------------------------------------------------
# REFINEMENT DATA 
_refine_special_details
;
?
;
_reflns_number_total                   665
_reflns_number_gt                      326
_reflns_threshold_expression           F>6.0σ(F)
_refine_ls_structure_factor_coef       F
_refine_ls_R_factor_gt                 0.0147
_refine_ls_wR_factor_ref               0.0086
_refine_ls_hydrogen_treatment          ?
_refine_ls_number_reflns               317
_refine_ls_number_parameters           18
_refine_ls_goodness_of_fit_ref         1.652
_refine_ls_weighting_scheme            sigma
_refine_ls_weighting_details           'w = 1/σ²(F)'
_refine_ls_shift/su_max                0.00013
_refine_diff_density_max               0.269
_refine_diff_density_min              -0.312
_refine_ls_extinction_method           
   'isotropic Type I (Becker & Coppens, 1974a and 1974b)'
_refine_ls_extinction_coef             '0.86(11)\\times10^3^'
_refine_ls_abs_structure_details       ?
_refine_ls_abs_structure_Flack         ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
  'Mg' 'Mg2+'  0.0486 0.0363 
;International Tables for Crystallography 
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.3)
;
  'Al' 'Al3+'  0.0645 0.0514 
;International Tables for Crystallography 
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.3)
;
  'Si' 'Si4+'  0.0817 0.0704 
;International Tables for Crystallography 
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.3)
;
  'O' 'O2-'  0.0106 0.0060 
;Tokonami (1965) (Acta Cryst. 19, 486), 
International Tables for Crystallography (1992, Vol. C, Table 4.2.6.8)
;
#------------------------------------------------------------------------------
# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS 
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
 Mg     Mg  0.1250      0.0000      0.2500      0.00963(3) Uani 1.00 d S . .
 Al     Al  0.0000      0.0000      0.0000      0.00410(1) Uani 1.00 d S . .
 Si     Si  0.3750      0.0000      0.2500      0.00380(1) Uani 1.00 d S . .
 O      O  -0.03302(4)  0.05020(4)  0.15336(4)  0.00571(3) Uani 1.00 d . . .

#------------------------------------------------------------------------------
_computing_data_collection    'WinAFC Version 1.03 (Rigaku Corporation, 1999)'
_computing_cell_refinement    'WinAFC Version 1.03 (Rigaku Corporation, 1999)'
_computing_data_reduction
'RADY (Sasaki, 1987)'
_computing_structure_solution
?
_computing_structure_refinement
'RADY (Sasaki, 1987)'
_computing_publication_material
?
_computing_molecular_graphics         'ATOMS for Windows (Dowty, 2000)'
#------------------------------------------------------------------------------
_geom_special_details
;
 ?
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
 Mg O   2.1987(5)   67_555  52_555  no
 Mg O   2.3429(5)   67_555  54_555  no
 Al O   1.8871(5)    4_555  52_555  no
 Si O   1.6332(5)    3_655  52_555  no
 O  O   2.7114(10)  54_555  90_555  no
 O  O   2.7795(10)  54_555  72_555  no
 O  O   2.6203(9)   52_555  54_555  no
 O  O   2.7164(9)   52_555  11_555  no
 O  O   2.4953(10)  52_555  73_555  no
 O  O   2.7487(9)   52_555  17_555  no

#------------------------------------------------------------------------------
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
 O Mg O  69.14(3) 52_555  67_555  73_555  no
 O Mg O  70.39(3) 52_555  67_555  54_555  no
 O Al O  87.94(2) 52_555   4_555  54_555  no
 O Al O  92.06(2) 52_555   4_555  11_555  no
 O Si O  99.63(4) 52_555   3_655  73_555  no
 O Si O 114.61(2) 52_555   3_655  17_555  no

#------------------------------------------------------------------------------
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
 ?   ?   ?   ?   ?   ?


#------------------------------------------------------------------------------
data_pyrope_322.8K
#------------------------------------------------------------------------------
# CHEMICAL DATA 
_chemical_formula_sum                  'Al2 Mg3 O12 Si3'
_chemical_formula_moiety               ?
_chemical_formula_iupac                ?
_chemical_formula_weight               403.13
_chemical_melting_point                ?
#------------------------------------------------------------------------------
# CRYSTAL DATA 
_symmetry_cell_setting                 cubic
_symmetry_space_group_name_H-M        'I a -3 d'
_symmetry_space_group_name_Hall       '-I 4bd 2c 3'
_symmetry_Int_Tables_number            230
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,-y,1/2+z
-x,1/2+y,1/2-z
1/2+x,1/2-y,-z
z,x,y
1/2+z,1/2-x,-y
1/2-z,-x,1/2+y
-z,1/2+x,1/2-y
y,z,x
-y,1/2+z,1/2-x
1/2+y,1/2-z,-x
1/2-y,-z,1/2+x
3/4+y,1/4+x,1/4-z
3/4-y,3/4-x,3/4-z
1/4+y,1/4-x,3/4+z
1/4-y,3/4+x,1/4+z
3/4+x,1/4+z,1/4-y
1/4-x,3/4+z,1/4+y
3/4-x,3/4-z,3/4-y
1/4+x,1/4-z,3/4+y
3/4+z,1/4+y,1/4-x
1/4+z,1/4-y,3/4+x
1/4-z,3/4+y,1/4+x
3/4-z,3/4-y,3/4-x
1/2+x,1/2+y,1/2+z
-x,1/2-y,z
1/2-x,y,-z
x,-y,1/2-z
1/2+z,1/2+x,1/2+y
z,-x,1/2-y
-z,1/2-x,y
1/2-z,x,-y
1/2+y,1/2+z,1/2+x
1/2-y,z,-x
y,-z,1/2-x
-y,1/2-z,x
1/4+y,3/4+x,3/4-z
1/4-y,1/4-x,1/4-z
3/4+y,3/4-x,1/4+z
3/4-y,1/4+x,3/4+z
1/4+x,3/4+z,3/4-y
3/4-x,1/4+z,3/4+y
1/4-x,1/4-z,1/4-y
3/4+x,3/4-z,1/4+y
1/4+z,3/4+y,3/4-x
3/4+z,3/4-y,1/4+x
3/4-z,1/4+y,3/4+x
1/4-z,1/4-y,1/4-x
-x,-y,-z
1/2+x,y,1/2-z
x,1/2-y,1/2+z
1/2-x,1/2+y,z
-z,-x,-y
1/2-z,1/2+x,y
1/2+z,x,1/2-y
z,1/2-x,1/2+y
-y,-z,-x
y,1/2-z,1/2+x
1/2-y,1/2+z,x
1/2+y,z,1/2-x
1/4-y,3/4-x,3/4+z
1/4+y,1/4+x,1/4+z
3/4-y,3/4+x,1/4-z
3/4+y,1/4-x,3/4-z
1/4-x,3/4-z,3/4+y
3/4+x,1/4-z,3/4-y
1/4+x,1/4+z,1/4+y
3/4-x,3/4+z,1/4-y
1/4-z,3/4-y,3/4+x
3/4-z,3/4+y,1/4-x
3/4+z,1/4-y,3/4-x
1/4+z,1/4+y,1/4+x
1/2-x,1/2-y,1/2-z
x,1/2+y,-z
1/2+x,-y,z
-x,y,1/2+z
1/2-z,1/2-x,1/2-y
-z,x,1/2+y
z,1/2+x,-y
1/2+z,-x,y
1/2-y,1/2-z,1/2-x
1/2+y,-z,x
-y,z,1/2+x
y,1/2+z,-x
3/4-y,1/4-x,1/4+z
3/4+y,3/4+x,3/4+z
1/4-y,1/4+x,3/4-z
1/4+y,3/4-x,1/4-z
3/4-x,1/4-z,1/4+y
1/4+x,3/4-z,1/4-y
3/4+x,3/4+z,3/4+y
1/4-x,1/4+z,3/4-y
3/4-z,1/4-y,1/4+x
1/4-z,1/4+y,3/4-x
1/4+z,3/4-y,1/4-x
3/4+z,3/4+y,3/4+x
_cell_length_a                         11.4592(2)
_cell_length_b                         11.4592(2)
_cell_length_c                         11.4592(2)
_cell_angle_alpha                      90.0000
_cell_angle_beta                       90.0000
_cell_angle_gamma                      90.0000
_cell_volume                           1504.74(5)
_cell_formula_units_Z                  8
_cell_measurement_reflns_used          25
_cell_measurement_theta_min            22.0
_cell_measurement_theta_max            25.5
_cell_measurement_temperature          322.8
#------------------------------------------------------------------------------
_exptl_crystal_description            'ellipsoid'
_exptl_crystal_colour                 'colourless'
_exptl_crystal_size_max                0.14
_exptl_crystal_size_mid                0.11
_exptl_crystal_size_min                0.11
_exptl_crystal_size_rad                ?
_exptl_crystal_density_diffrn          3.560
_exptl_crystal_density_meas            ?
_exptl_crystal_density_method         'not measured'
_exptl_crystal_F_000                   1600
_exptl_absorpt_coefficient_mu          1.208
_exptl_absorpt_correction_type         psi-scan
_exptl_absorpt_process_details        '(North, Phillips & Mathews, 1968)'
_exptl_absorpt_correction_T_min        0.853
_exptl_absorpt_correction_T_max        0.876
#------------------------------------------------------------------------------
# EXPERIMENTAL DATA 
_diffrn_ambient_temperature           322.8
_diffrn_radiation_type                'Mo K\a'
_diffrn_radiation_wavelength           0.71069
_diffrn_measurement_device_type       'Rigaku AFC7R'
_diffrn_measurement_method             ω-2θ
_diffrn_reflns_number                  1973
_diffrn_reflns_av_R_equivalents        0.0113
_diffrn_reflns_theta_max               50.00
_diffrn_measured_fraction_theta_max    1.0000
_diffrn_reflns_theta_full              50.00
_diffrn_measured_fraction_theta_full   1.0000
_diffrn_reflns_limit_h_min             0
_diffrn_reflns_limit_h_max             24
_diffrn_reflns_limit_k_min             0
_diffrn_reflns_limit_k_max             24
_diffrn_reflns_limit_l_min             0
_diffrn_reflns_limit_l_max             24
_diffrn_standards_number               3
_diffrn_standards_interval_count       150
_diffrn_standards_decay_%              none
#------------------------------------------------------------------------------
# REFINEMENT DATA 
_refine_special_details
;
?
;
_reflns_number_total                   665
_reflns_number_gt                      335
_reflns_threshold_expression           F>6.0σ(F)
_refine_ls_structure_factor_coef       F
_refine_ls_R_factor_gt                 0.0164
_refine_ls_wR_factor_ref               0.0089
_refine_ls_hydrogen_treatment          ?
_refine_ls_number_reflns               326
_refine_ls_number_parameters           18
_refine_ls_goodness_of_fit_ref         1.762
_refine_ls_weighting_scheme            sigma
_refine_ls_weighting_details           'w = 1/σ²(F)'
_refine_ls_shift/su_max                0.00006
_refine_diff_density_max               0.308
_refine_diff_density_min               -0.265
_refine_ls_extinction_method           
   'isotropic Type I (Becker & Coppens, 1974a and 1974b)'
_refine_ls_extinction_coef             '0.86(11)\\times10^3^'
_refine_ls_abs_structure_details       ?
_refine_ls_abs_structure_Flack         ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
  'Mg' 'Mg2+'  0.0486 0.0363 
;International Tables for Crystallography 
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.3)
;
  'Al' 'Al3+'  0.0645 0.0514 
;International Tables for Crystallography 
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.3)
;
  'Si' 'Si4+'  0.0817 0.0704 
;International Tables for Crystallography 
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.3)
;
  'O' 'O2-'  0.0106 0.0060 
;Tokonami (1965) (Acta Cryst. 19, 486), 
International Tables for Crystallography (1992, Vol. C, Table 4.2.6.8)
;
#------------------------------------------------------------------------------
# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS 
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
 Mg     Mg  0.1250      0.0000      0.2500      0.01033(3) Uani 1.00 d S . .
 Al     Al  0.0000      0.0000      0.0000      0.00443(1) Uani 1.00 d S . .
 Si     Si  0.3750      0.0000      0.2500      0.00414(1) Uani 1.00 d S . .
 O      O  -0.03301(4)  0.05015(5)  0.15344(4)  0.00613(3) Uani 1.00 d . . .

#------------------------------------------------------------------------------
_computing_data_collection    'WinAFC Version 1.03 (Rigaku Corporation, 1999)'
_computing_cell_refinement    'WinAFC Version 1.03 (Rigaku Corporation, 1999)'
_computing_data_reduction
'RADY (Sasaki, 1987)'
_computing_structure_solution
?
_computing_structure_refinement
'RADY (Sasaki, 1987)'
_computing_publication_material
?
_computing_molecular_graphics         'ATOMS for Windows (Dowty, 2000)'
#------------------------------------------------------------------------------
_geom_special_details
;
 ?
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
 Mg O   2.1985(5)   67_555  52_555  no
 Mg O   2.3439(5)   67_555  54_555  no
 Al O   1.8882(5)    4_555  52_555  no
 Si O   1.6327(5)    3_655  52_555  no
 O  O   2.7114(10)  54_555  90_555  no
 O  O   2.7812(10)  54_555  72_555  no
 O  O   2.6220(9)   52_555  54_555  no
 O  O   2.7178(9)   52_555  11_555  no
 O  O   2.4936(10)  52_555  73_555  no
 O  O   2.7483(9)   52_555  17_555  no

#------------------------------------------------------------------------------
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
 O Mg O  69.10(3) 52_555  67_555  73_555  no
 O Mg O  70.43(3) 52_555  67_555  54_555  no
 O Al O  87.94(2) 52_555   4_555  54_555  no
 O Al O  92.06(2) 52_555   4_555  11_555  no
 O Si O  99.57(4) 52_555   3_655  73_555  no
 O Si O 114.63(2) 52_555   3_655  17_555  no

#------------------------------------------------------------------------------
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
 ?   ?   ?   ?   ?   ?


#------------------------------------------------------------------------------
data_pyrope_373.5K
#------------------------------------------------------------------------------
# CHEMICAL DATA 
_chemical_formula_sum                  'Al2 Mg3 O12 Si3'
_chemical_formula_moiety               ?
_chemical_formula_iupac                ?
_chemical_formula_weight               403.13
_chemical_melting_point                ?
#------------------------------------------------------------------------------
# CRYSTAL DATA 
_symmetry_cell_setting                 cubic
_symmetry_space_group_name_H-M        'I a -3 d'
_symmetry_space_group_name_Hall       '-I 4bd 2c 3'
_symmetry_Int_Tables_number            230
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,-y,1/2+z
-x,1/2+y,1/2-z
1/2+x,1/2-y,-z
z,x,y
1/2+z,1/2-x,-y
1/2-z,-x,1/2+y
-z,1/2+x,1/2-y
y,z,x
-y,1/2+z,1/2-x
1/2+y,1/2-z,-x
1/2-y,-z,1/2+x
3/4+y,1/4+x,1/4-z
3/4-y,3/4-x,3/4-z
1/4+y,1/4-x,3/4+z
1/4-y,3/4+x,1/4+z
3/4+x,1/4+z,1/4-y
1/4-x,3/4+z,1/4+y
3/4-x,3/4-z,3/4-y
1/4+x,1/4-z,3/4+y
3/4+z,1/4+y,1/4-x
1/4+z,1/4-y,3/4+x
1/4-z,3/4+y,1/4+x
3/4-z,3/4-y,3/4-x
1/2+x,1/2+y,1/2+z
-x,1/2-y,z
1/2-x,y,-z
x,-y,1/2-z
1/2+z,1/2+x,1/2+y
z,-x,1/2-y
-z,1/2-x,y
1/2-z,x,-y
1/2+y,1/2+z,1/2+x
1/2-y,z,-x
y,-z,1/2-x
-y,1/2-z,x
1/4+y,3/4+x,3/4-z
1/4-y,1/4-x,1/4-z
3/4+y,3/4-x,1/4+z
3/4-y,1/4+x,3/4+z
1/4+x,3/4+z,3/4-y
3/4-x,1/4+z,3/4+y
1/4-x,1/4-z,1/4-y
3/4+x,3/4-z,1/4+y
1/4+z,3/4+y,3/4-x
3/4+z,3/4-y,1/4+x
3/4-z,1/4+y,3/4+x
1/4-z,1/4-y,1/4-x
-x,-y,-z
1/2+x,y,1/2-z
x,1/2-y,1/2+z
1/2-x,1/2+y,z
-z,-x,-y
1/2-z,1/2+x,y
1/2+z,x,1/2-y
z,1/2-x,1/2+y
-y,-z,-x
y,1/2-z,1/2+x
1/2-y,1/2+z,x
1/2+y,z,1/2-x
1/4-y,3/4-x,3/4+z
1/4+y,1/4+x,1/4+z
3/4-y,3/4+x,1/4-z
3/4+y,1/4-x,3/4-z
1/4-x,3/4-z,3/4+y
3/4+x,1/4-z,3/4-y
1/4+x,1/4+z,1/4+y
3/4-x,3/4+z,1/4-y
1/4-z,3/4-y,3/4+x
3/4-z,3/4+y,1/4-x
3/4+z,1/4-y,3/4-x
1/4+z,1/4+y,1/4+x
1/2-x,1/2-y,1/2-z
x,1/2+y,-z
1/2+x,-y,z
-x,y,1/2+z
1/2-z,1/2-x,1/2-y
-z,x,1/2+y
z,1/2+x,-y
1/2+z,-x,y
1/2-y,1/2-z,1/2-x
1/2+y,-z,x
-y,z,1/2+x
y,1/2+z,-x
3/4-y,1/4-x,1/4+z
3/4+y,3/4+x,3/4+z
1/4-y,1/4+x,3/4-z
1/4+y,3/4-x,1/4-z
3/4-x,1/4-z,1/4+y
1/4+x,3/4-z,1/4-y
3/4+x,3/4+z,3/4+y
1/4-x,1/4+z,3/4-y
3/4-z,1/4-y,1/4+x
1/4-z,1/4+y,3/4-x
1/4+z,3/4-y,1/4-x
3/4+z,3/4+y,3/4+x
_cell_length_a                         11.4641(3)
_cell_length_b                         11.4641(3)
_cell_length_c                         11.4641(3)
_cell_angle_alpha                      90.0000
_cell_angle_beta                       90.0000
_cell_angle_gamma                      90.0000
_cell_volume                           1506.67(7)
_cell_formula_units_Z                  8
_cell_measurement_reflns_used          25
_cell_measurement_theta_min            22.0
_cell_measurement_theta_max            25.5
_cell_measurement_temperature          373.5
#------------------------------------------------------------------------------
_exptl_crystal_description            'ellipsoid'
_exptl_crystal_colour                 'colourless'
_exptl_crystal_size_max                0.14
_exptl_crystal_size_mid                0.11
_exptl_crystal_size_min                0.11
_exptl_crystal_size_rad                ?
_exptl_crystal_density_diffrn          3.556
_exptl_crystal_density_meas            ?
_exptl_crystal_density_method         'not measured'
_exptl_crystal_F_000                   1600
_exptl_absorpt_coefficient_mu          1.206
_exptl_absorpt_correction_type         psi-scan
_exptl_absorpt_process_details        '(North, Phillips & Mathews, 1968)'
_exptl_absorpt_correction_T_min        0.853
_exptl_absorpt_correction_T_max        0.876
#------------------------------------------------------------------------------
# EXPERIMENTAL DATA 
_diffrn_ambient_temperature           373.5
_diffrn_radiation_type                'Mo K\a'
_diffrn_radiation_wavelength           0.71069
_diffrn_measurement_device_type       'Rigaku AFC7R'
_diffrn_measurement_method             ω-2θ
_diffrn_reflns_number                  1973
_diffrn_reflns_av_R_equivalents        0.0085
_diffrn_reflns_theta_max               50.00
_diffrn_measured_fraction_theta_max    1.0000
_diffrn_reflns_theta_full              50.00
_diffrn_measured_fraction_theta_full   1.0000
_diffrn_reflns_limit_h_min             0
_diffrn_reflns_limit_h_max             24
_diffrn_reflns_limit_k_min             0
_diffrn_reflns_limit_k_max             24
_diffrn_reflns_limit_l_min             0
_diffrn_reflns_limit_l_max             24
_diffrn_standards_number               3
_diffrn_standards_interval_count       150
_diffrn_standards_decay_%              none
#------------------------------------------------------------------------------
# REFINEMENT DATA 
_refine_special_details
;
?
;
_reflns_number_total                   665
_reflns_number_gt                      333
_reflns_threshold_expression           F>6.0σ(F)
_refine_ls_structure_factor_coef       F
_refine_ls_R_factor_gt                 0.0149
_refine_ls_wR_factor_ref               0.0082
_refine_ls_hydrogen_treatment          ?
_refine_ls_number_reflns               324
_refine_ls_number_parameters           18
_refine_ls_goodness_of_fit_ref         1.640
_refine_ls_weighting_scheme            sigma
_refine_ls_weighting_details           'w = 1/σ²(F)'
_refine_ls_shift/su_max                0.00009
_refine_diff_density_max               0.247
_refine_diff_density_min              -0.253
_refine_ls_extinction_method           
   'isotropic Type I (Becker & Coppens, 1974a and 1974b)'
_refine_ls_extinction_coef             '1.07(10)\\times10^3^'
_refine_ls_abs_structure_details       ?
_refine_ls_abs_structure_Flack         ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
  'Mg' 'Mg2+'  0.0486 0.0363 
;International Tables for Crystallography 
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.3)
;
  'Al' 'Al3+'  0.0645 0.0514 
;International Tables for Crystallography 
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.3)
;
  'Si' 'Si4+'  0.0817 0.0704 
;International Tables for Crystallography 
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.3)
;
  'O' 'O2-'  0.0106 0.0060 
;Tokonami (1965) (Acta Cryst. 19, 486), 
International Tables for Crystallography (1992, Vol. C, Table 4.2.6.8)
;
#------------------------------------------------------------------------------
# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS 
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
 Mg     Mg  0.1250      0.0000      0.2500      0.01166(3) Uani 1.00 d S . .
 Al     Al  0.0000      0.0000      0.0000      0.00484(1) Uani 1.00 d S . .
 Si     Si  0.3750      0.0000      0.2500      0.00446(1) Uani 1.00 d S . .
 O      O  -0.03303(4)  0.05010(4)  0.15351(4)  0.00672(3) Uani 1.00 d . . .

#------------------------------------------------------------------------------
_computing_data_collection    'WinAFC Version 1.03 (Rigaku Corporation, 1999)'
_computing_cell_refinement    'WinAFC Version 1.03 (Rigaku Corporation, 1999)'
_computing_data_reduction
'RADY (Sasaki, 1987)'
_computing_structure_solution
?
_computing_structure_refinement
'RADY (Sasaki, 1987)'
_computing_publication_material
?
_computing_molecular_graphics         'ATOMS for Windows (Dowty, 2000)'
#------------------------------------------------------------------------------
_geom_special_details
;
 ?
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
 Mg O   2.1991(5)   67_555  52_555  no
 Mg O   2.3457(5)   67_555  54_555  no
 Al O   1.8895(5)    4_555  52_555  no
 Si O   1.6325(5)    3_655  52_555  no
 O  O   2.7129(10)  54_555  90_555  no
 O  O   2.7832(10)  54_555  72_555  no
 O  O   2.6243(8)   52_555  54_555  no
 O  O   2.7191(9)   52_555  11_555  no
 O  O   2.4929(10)  52_555  73_555  no
 O  O   2.7483(9)   52_555  17_555  no

#------------------------------------------------------------------------------
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
 O Mg O  69.05(3) 52_555  67_555  73_555  no
 O Mg O  70.46(2) 52_555  67_555  54_555  no
 O Al O  87.97(2) 52_555   4_555  54_555  no
 O Al O  92.03(2) 52_555   4_555  11_555  no
 O Si O  99.55(3) 52_555   3_655  73_555  no
 O Si O 114.65(2) 52_555   3_655  17_555  no

#------------------------------------------------------------------------------
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
 ?   ?   ?   ?   ?   ?


#------------------------------------------------------------------------------
data_pyrope_423.3K
#------------------------------------------------------------------------------
# CHEMICAL DATA 
_chemical_formula_sum                  'Al2 Mg3 O12 Si3'
_chemical_formula_moiety               ?
_chemical_formula_iupac                ?
_chemical_formula_weight               403.13
_chemical_melting_point                ?
#------------------------------------------------------------------------------
# CRYSTAL DATA 
_symmetry_cell_setting                 cubic
_symmetry_space_group_name_H-M        'I a -3 d'
_symmetry_space_group_name_Hall       '-I 4bd 2c 3'
_symmetry_Int_Tables_number            230
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,-y,1/2+z
-x,1/2+y,1/2-z
1/2+x,1/2-y,-z
z,x,y
1/2+z,1/2-x,-y
1/2-z,-x,1/2+y
-z,1/2+x,1/2-y
y,z,x
-y,1/2+z,1/2-x
1/2+y,1/2-z,-x
1/2-y,-z,1/2+x
3/4+y,1/4+x,1/4-z
3/4-y,3/4-x,3/4-z
1/4+y,1/4-x,3/4+z
1/4-y,3/4+x,1/4+z
3/4+x,1/4+z,1/4-y
1/4-x,3/4+z,1/4+y
3/4-x,3/4-z,3/4-y
1/4+x,1/4-z,3/4+y
3/4+z,1/4+y,1/4-x
1/4+z,1/4-y,3/4+x
1/4-z,3/4+y,1/4+x
3/4-z,3/4-y,3/4-x
1/2+x,1/2+y,1/2+z
-x,1/2-y,z
1/2-x,y,-z
x,-y,1/2-z
1/2+z,1/2+x,1/2+y
z,-x,1/2-y
-z,1/2-x,y
1/2-z,x,-y
1/2+y,1/2+z,1/2+x
1/2-y,z,-x
y,-z,1/2-x
-y,1/2-z,x
1/4+y,3/4+x,3/4-z
1/4-y,1/4-x,1/4-z
3/4+y,3/4-x,1/4+z
3/4-y,1/4+x,3/4+z
1/4+x,3/4+z,3/4-y
3/4-x,1/4+z,3/4+y
1/4-x,1/4-z,1/4-y
3/4+x,3/4-z,1/4+y
1/4+z,3/4+y,3/4-x
3/4+z,3/4-y,1/4+x
3/4-z,1/4+y,3/4+x
1/4-z,1/4-y,1/4-x
-x,-y,-z
1/2+x,y,1/2-z
x,1/2-y,1/2+z
1/2-x,1/2+y,z
-z,-x,-y
1/2-z,1/2+x,y
1/2+z,x,1/2-y
z,1/2-x,1/2+y
-y,-z,-x
y,1/2-z,1/2+x
1/2-y,1/2+z,x
1/2+y,z,1/2-x
1/4-y,3/4-x,3/4+z
1/4+y,1/4+x,1/4+z
3/4-y,3/4+x,1/4-z
3/4+y,1/4-x,3/4-z
1/4-x,3/4-z,3/4+y
3/4+x,1/4-z,3/4-y
1/4+x,1/4+z,1/4+y
3/4-x,3/4+z,1/4-y
1/4-z,3/4-y,3/4+x
3/4-z,3/4+y,1/4-x
3/4+z,1/4-y,3/4-x
1/4+z,1/4+y,1/4+x
1/2-x,1/2-y,1/2-z
x,1/2+y,-z
1/2+x,-y,z
-x,y,1/2+z
1/2-z,1/2-x,1/2-y
-z,x,1/2+y
z,1/2+x,-y
1/2+z,-x,y
1/2-y,1/2-z,1/2-x
1/2+y,-z,x
-y,z,1/2+x
y,1/2+z,-x
3/4-y,1/4-x,1/4+z
3/4+y,3/4+x,3/4+z
1/4-y,1/4+x,3/4-z
1/4+y,3/4-x,1/4-z
3/4-x,1/4-z,1/4+y
1/4+x,3/4-z,1/4-y
3/4+x,3/4+z,3/4+y
1/4-x,1/4+z,3/4-y
3/4-z,1/4-y,1/4+x
1/4-z,1/4+y,3/4-x
1/4+z,3/4-y,1/4-x
3/4+z,3/4+y,3/4+x
_cell_length_a                         11.4690(4)
_cell_length_b                         11.4690(4)
_cell_length_c                         11.4690(4)
_cell_angle_alpha                      90.0000
_cell_angle_beta                       90.0000
_cell_angle_gamma                      90.0000
_cell_volume                           1508.63(9)
_cell_formula_units_Z                  8
_cell_measurement_reflns_used          25
_cell_measurement_theta_min            22.0
_cell_measurement_theta_max            25.5
_cell_measurement_temperature          423.3
#------------------------------------------------------------------------------
_exptl_crystal_description            'ellipsoid'
_exptl_crystal_colour                 'colourless'
_exptl_crystal_size_max                0.14
_exptl_crystal_size_mid                0.11
_exptl_crystal_size_min                0.11
_exptl_crystal_size_rad                ?
_exptl_crystal_density_diffrn          3.551
_exptl_crystal_density_meas            ?
_exptl_crystal_density_method         'not measured'
_exptl_crystal_F_000                   1600
_exptl_absorpt_coefficient_mu          1.205
_exptl_absorpt_correction_type         psi-scan
_exptl_absorpt_process_details        '(North, Phillips & Mathews, 1968)'
_exptl_absorpt_correction_T_min        0.853
_exptl_absorpt_correction_T_max        0.876
#------------------------------------------------------------------------------
# EXPERIMENTAL DATA 
_diffrn_ambient_temperature            423.3
_diffrn_radiation_type                'Mo K\a'
_diffrn_radiation_wavelength           0.71069
_diffrn_measurement_device_type       'Rigaku AFC7R'
_diffrn_measurement_method             ω-2θ
_diffrn_reflns_number                  1974
_diffrn_reflns_av_R_equivalents        0.0122
_diffrn_reflns_theta_max               50.00
_diffrn_measured_fraction_theta_max    1.0000
_diffrn_reflns_theta_full              50.00
_diffrn_measured_fraction_theta_full   1.0000
_diffrn_reflns_limit_h_min             0
_diffrn_reflns_limit_h_max             24
_diffrn_reflns_limit_k_min             0
_diffrn_reflns_limit_k_max             24
_diffrn_reflns_limit_l_min             0
_diffrn_reflns_limit_l_max             24
_diffrn_standards_number               3
_diffrn_standards_interval_count       150
_diffrn_standards_decay_%              none
#------------------------------------------------------------------------------
# REFINEMENT DATA 
_refine_special_details
;
?
;
_reflns_number_total                   665
_reflns_number_gt                      293
_reflns_threshold_expression           F>6.0σ(F)
_refine_ls_structure_factor_coef       F
_refine_ls_R_factor_gt                 0.0181
_refine_ls_wR_factor_ref               0.0104
_refine_ls_hydrogen_treatment          ?
_refine_ls_number_reflns               284
_refine_ls_number_parameters           18
_refine_ls_goodness_of_fit_ref         2.172
_refine_ls_weighting_scheme            sigma
_refine_ls_weighting_details           'w = 1/σ²(F)'
_refine_ls_shift/su_max                0.00009
_refine_diff_density_max               0.350
_refine_diff_density_min              -0.275
_refine_ls_extinction_method           
   'isotropic Type I (Becker & Coppens, 1974a and 1974b)'
_refine_ls_extinction_coef             '1.48(15)\\times10^3^'
_refine_ls_abs_structure_details       ?
_refine_ls_abs_structure_Flack         ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
  'Mg' 'Mg2+'  0.0486 0.0363 
;International Tables for Crystallography 
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.3)
;
  'Al' 'Al3+'  0.0645 0.0514 
;International Tables for Crystallography 
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.3)
;
  'Si' 'Si4+'  0.0817 0.0704 
;International Tables for Crystallography 
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.3)
;
  'O' 'O2-'  0.0106 0.0060 
;Tokonami (1965) (Acta Cryst. 19, 486), 
International Tables for Crystallography (1992, Vol. C, Table 4.2.6.8)
;
#------------------------------------------------------------------------------
# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS 
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
 Mg     Mg  0.1250      0.0000      0.2500      0.01293(3) Uani 1.00 d S . .
 Al     Al  0.0000      0.0000      0.0000      0.00553(1) Uani 1.00 d S . .
 Si     Si  0.3750      0.0000      0.2500      0.00509(1) Uani 1.00 d S . .
 O      O  -0.03309(6)  0.05018(6)  0.15367(6)  0.00743(4) Uani 1.00 d . . .

#------------------------------------------------------------------------------
_computing_data_collection    'WinAFC Version 1.03 (Rigaku Corporation, 1999)'
_computing_cell_refinement    'WinAFC Version 1.03 (Rigaku Corporation, 1999)'
_computing_data_reduction
'RADY (Sasaki, 1987)'
_computing_structure_solution
?
_computing_structure_refinement
'RADY (Sasaki, 1987)'
_computing_publication_material
?
_computing_molecular_graphics         'ATOMS for Windows (Dowty, 2000)'
#------------------------------------------------------------------------------
_geom_special_details
;
 ?
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
 Mg O   2.1998(7)   67_555  52_555  no
 Mg O   2.3461(7)   67_555  54_555  no
 Al O   1.8925(7)    4_555  52_555  no
 Si O   1.6319(7)    3_655  52_555  no
 O  O   2.7114(14)  54_555  90_555  no
 O  O   2.7831(14)  54_555  72_555  no
 O  O   2.6285(12)  52_555  54_555  no
 O  O   2.7234(12)  52_555  11_555  no
 O  O   2.4914(13)  52_555  73_555  no
 O  O   2.7474(12)  52_555  17_555  no

#------------------------------------------------------------------------------
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
 O Mg O  68.98(4) 52_555  67_555  73_555  no
 O Mg O  70.56(3) 52_555  67_555  54_555  no
 O Al O  87.97(3) 52_555   4_555  54_555  no
 O Al O  92.03(3) 52_555   4_555  11_555  no
 O Si O  99.53(5) 52_555   3_655  73_555  no
 O Si O 114.66(3) 52_555   3_655  17_555  no

#------------------------------------------------------------------------------
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
 ?   ?   ?   ?   ?   ?


#------------------------------------------------------------------------------
data_pyrope_472.6K
#------------------------------------------------------------------------------
# CHEMICAL DATA 
_chemical_formula_sum                  'Al2 Mg3 O12 Si3'
_chemical_formula_moiety               ?
_chemical_formula_iupac                ?
_chemical_formula_weight               403.13
_chemical_melting_point                ?
#------------------------------------------------------------------------------
# CRYSTAL DATA 
_symmetry_cell_setting                 cubic
_symmetry_space_group_name_H-M        'I a -3 d'
_symmetry_space_group_name_Hall       '-I 4bd 2c 3'
_symmetry_Int_Tables_number            230
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,-y,1/2+z
-x,1/2+y,1/2-z
1/2+x,1/2-y,-z
z,x,y
1/2+z,1/2-x,-y
1/2-z,-x,1/2+y
-z,1/2+x,1/2-y
y,z,x
-y,1/2+z,1/2-x
1/2+y,1/2-z,-x
1/2-y,-z,1/2+x
3/4+y,1/4+x,1/4-z
3/4-y,3/4-x,3/4-z
1/4+y,1/4-x,3/4+z
1/4-y,3/4+x,1/4+z
3/4+x,1/4+z,1/4-y
1/4-x,3/4+z,1/4+y
3/4-x,3/4-z,3/4-y
1/4+x,1/4-z,3/4+y
3/4+z,1/4+y,1/4-x
1/4+z,1/4-y,3/4+x
1/4-z,3/4+y,1/4+x
3/4-z,3/4-y,3/4-x
1/2+x,1/2+y,1/2+z
-x,1/2-y,z
1/2-x,y,-z
x,-y,1/2-z
1/2+z,1/2+x,1/2+y
z,-x,1/2-y
-z,1/2-x,y
1/2-z,x,-y
1/2+y,1/2+z,1/2+x
1/2-y,z,-x
y,-z,1/2-x
-y,1/2-z,x
1/4+y,3/4+x,3/4-z
1/4-y,1/4-x,1/4-z
3/4+y,3/4-x,1/4+z
3/4-y,1/4+x,3/4+z
1/4+x,3/4+z,3/4-y
3/4-x,1/4+z,3/4+y
1/4-x,1/4-z,1/4-y
3/4+x,3/4-z,1/4+y
1/4+z,3/4+y,3/4-x
3/4+z,3/4-y,1/4+x
3/4-z,1/4+y,3/4+x
1/4-z,1/4-y,1/4-x
-x,-y,-z
1/2+x,y,1/2-z
x,1/2-y,1/2+z
1/2-x,1/2+y,z
-z,-x,-y
1/2-z,1/2+x,y
1/2+z,x,1/2-y
z,1/2-x,1/2+y
-y,-z,-x
y,1/2-z,1/2+x
1/2-y,1/2+z,x
1/2+y,z,1/2-x
1/4-y,3/4-x,3/4+z
1/4+y,1/4+x,1/4+z
3/4-y,3/4+x,1/4-z
3/4+y,1/4-x,3/4-z
1/4-x,3/4-z,3/4+y
3/4+x,1/4-z,3/4-y
1/4+x,1/4+z,1/4+y
3/4-x,3/4+z,1/4-y
1/4-z,3/4-y,3/4+x
3/4-z,3/4+y,1/4-x
3/4+z,1/4-y,3/4-x
1/4+z,1/4+y,1/4+x
1/2-x,1/2-y,1/2-z
x,1/2+y,-z
1/2+x,-y,z
-x,y,1/2+z
1/2-z,1/2-x,1/2-y
-z,x,1/2+y
z,1/2+x,-y
1/2+z,-x,y
1/2-y,1/2-z,1/2-x
1/2+y,-z,x
-y,z,1/2+x
y,1/2+z,-x
3/4-y,1/4-x,1/4+z
3/4+y,3/4+x,3/4+z
1/4-y,1/4+x,3/4-z
1/4+y,3/4-x,1/4-z
3/4-x,1/4-z,1/4+y
1/4+x,3/4-z,1/4-y
3/4+x,3/4+z,3/4+y
1/4-x,1/4+z,3/4-y
3/4-z,1/4-y,1/4+x
1/4-z,1/4+y,3/4-x
1/4+z,3/4-y,1/4-x
3/4+z,3/4+y,3/4+x
_cell_length_a                         11.4730(4)
_cell_length_b                         11.4730(4)
_cell_length_c                         11.4730(4)
_cell_angle_alpha                      90.0000
_cell_angle_beta                       90.0000
_cell_angle_gamma                      90.0000
_cell_volume                           1510.18(9)
_cell_formula_units_Z                  8
_cell_measurement_reflns_used          25
_cell_measurement_theta_min            22.0
_cell_measurement_theta_max            25.5
_cell_measurement_temperature          472.6
#------------------------------------------------------------------------------
_exptl_crystal_description            'ellipsoid'
_exptl_crystal_colour                 'colourless'
_exptl_crystal_size_max                0.14
_exptl_crystal_size_mid                0.11
_exptl_crystal_size_min                0.11
_exptl_crystal_size_rad                ?
_exptl_crystal_density_diffrn          3.547
_exptl_crystal_density_meas            ?
_exptl_crystal_density_method         'not measured'
_exptl_crystal_F_000                   1600
_exptl_absorpt_coefficient_mu          1.203
_exptl_absorpt_correction_type         psi-scan
_exptl_absorpt_process_details        '(North, Phillips & Mathews, 1968)'
_exptl_absorpt_correction_T_min        0.853
_exptl_absorpt_correction_T_max        0.876
#------------------------------------------------------------------------------
# EXPERIMENTAL DATA 
_diffrn_ambient_temperature            472.6
_diffrn_radiation_type                'Mo K\a'
_diffrn_radiation_wavelength           0.71069
_diffrn_measurement_device_type       'Rigaku AFC7R'
_diffrn_measurement_method             ω-2θ
_diffrn_reflns_number                  1982
_diffrn_reflns_av_R_equivalents        0.0123
_diffrn_reflns_theta_max               50.00
_diffrn_measured_fraction_theta_max    1.0000
_diffrn_reflns_theta_full              50.00
_diffrn_measured_fraction_theta_full   1.0000
_diffrn_reflns_limit_h_min             0
_diffrn_reflns_limit_h_max             24
_diffrn_reflns_limit_k_min             0
_diffrn_reflns_limit_k_max             24
_diffrn_reflns_limit_l_min             0
_diffrn_reflns_limit_l_max             24
_diffrn_standards_number               3
_diffrn_standards_interval_count       150
_diffrn_standards_decay_%              none
#------------------------------------------------------------------------------
# REFINEMENT DATA 
_refine_special_details
;
?
;
_reflns_number_total                   665
_reflns_number_gt                      282
_reflns_threshold_expression           F>6.0σ(F)
_refine_ls_structure_factor_coef       F
_refine_ls_R_factor_gt                 0.0179
_refine_ls_wR_factor_ref               0.0094
_refine_ls_hydrogen_treatment          ?
_refine_ls_number_reflns               273
_refine_ls_number_parameters           18
_refine_ls_goodness_of_fit_ref         2.000
_refine_ls_weighting_scheme            sigma
_refine_ls_weighting_details           'w = 1/σ²(F)'
_refine_ls_shift/su_max                0.00008
_refine_diff_density_max               0.264
_refine_diff_density_min              -0.387
_refine_ls_extinction_method           
   'isotropic Type I (Becker & Coppens, 1974a and 1974b)'
_refine_ls_extinction_coef             '1.06(14)\\times10^3^'
_refine_ls_abs_structure_details       ?
_refine_ls_abs_structure_Flack         ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
  'Mg' 'Mg2+'  0.0486 0.0363 
;International Tables for Crystallography 
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.3)
;
  'Al' 'Al3+'  0.0645 0.0514 
;International Tables for Crystallography 
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.3)
;
  'Si' 'Si4+'  0.0817 0.0704 
;International Tables for Crystallography 
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.3)
;
  'O' 'O2-'  0.0106 0.0060 
;Tokonami (1965) (Acta Cryst. 19, 486), 
International Tables for Crystallography (1992, Vol. C, Table 4.2.6.8)
;
#------------------------------------------------------------------------------
# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS 
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
 Mg     Mg  0.1250      0.0000      0.2500      0.01433(3) Uani 1.00 d S . .
 Al     Al  0.0000      0.0000      0.0000      0.00591(1) Uani 1.00 d S . .
 Si     Si  0.3750      0.0000      0.2500      0.00544(1) Uani 1.00 d S . .
 O      O  -0.03309(6)  0.04999(6)  0.15356(6)  0.00816(4) Uani 1.00 d . . .

#------------------------------------------------------------------------------
_computing_data_collection    'WinAFC Version 1.03 (Rigaku Corporation, 1999)'
_computing_cell_refinement    'WinAFC Version 1.03 (Rigaku Corporation, 1999)'
_computing_data_reduction
'RADY (Sasaki, 1987)'
_computing_structure_solution
?
_computing_structure_refinement
'RADY (Sasaki, 1987)'
_computing_publication_material
?
_computing_molecular_graphics         'ATOMS for Windows (Dowty, 2000)'
#------------------------------------------------------------------------------
_geom_special_details
;
 ?
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
 Mg O   2.2006(6)   67_555  52_555  no
 Mg O   2.3489(6)   67_555  54_555  no
 Al O   1.8913(6)    4_555  52_555  no
 Si O   1.6325(6)    3_655  52_555  no
 O  O   2.7165(13)  54_555  90_555  no
 O  O   2.7865(13)  54_555  72_555  no
 O  O   2.6280(11)  52_555  54_555  no
 O  O   2.7207(11)  52_555  11_555  no
 O  O   2.4925(13)  52_555  73_555  no
 O  O   2.7485(11)  52_555  17_555  no

#------------------------------------------------------------------------------
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
 O Mg O  68.99(3) 52_555  67_555  73_555  no
 O Mg O  70.48(3) 52_555  67_555  54_555  no
 O Al O  88.01(3) 52_555   4_555  54_555  no
 O Al O  91.99(3) 52_555   4_555  11_555  no
 O Si O  99.53(4) 52_555   3_655  73_555  no
 O Si O 114.66(2) 52_555   3_655  17_555  no

#------------------------------------------------------------------------------
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
 ?   ?   ?   ?   ?   ?


#------------------------------------------------------------------------------
data_pyrope_523.0K
#------------------------------------------------------------------------------
# CHEMICAL DATA 
_chemical_formula_sum                  'Al2 Mg3 O12 Si3'
_chemical_formula_moiety               ?
_chemical_formula_iupac                ?
_chemical_formula_weight               403.13
_chemical_melting_point                ?
#------------------------------------------------------------------------------
# CRYSTAL DATA 
_symmetry_cell_setting                 cubic
_symmetry_space_group_name_H-M        'I a -3 d'
_symmetry_space_group_name_Hall       '-I 4bd 2c 3'
_symmetry_Int_Tables_number            230
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,-y,1/2+z
-x,1/2+y,1/2-z
1/2+x,1/2-y,-z
z,x,y
1/2+z,1/2-x,-y
1/2-z,-x,1/2+y
-z,1/2+x,1/2-y
y,z,x
-y,1/2+z,1/2-x
1/2+y,1/2-z,-x
1/2-y,-z,1/2+x
3/4+y,1/4+x,1/4-z
3/4-y,3/4-x,3/4-z
1/4+y,1/4-x,3/4+z
1/4-y,3/4+x,1/4+z
3/4+x,1/4+z,1/4-y
1/4-x,3/4+z,1/4+y
3/4-x,3/4-z,3/4-y
1/4+x,1/4-z,3/4+y
3/4+z,1/4+y,1/4-x
1/4+z,1/4-y,3/4+x
1/4-z,3/4+y,1/4+x
3/4-z,3/4-y,3/4-x
1/2+x,1/2+y,1/2+z
-x,1/2-y,z
1/2-x,y,-z
x,-y,1/2-z
1/2+z,1/2+x,1/2+y
z,-x,1/2-y
-z,1/2-x,y
1/2-z,x,-y
1/2+y,1/2+z,1/2+x
1/2-y,z,-x
y,-z,1/2-x
-y,1/2-z,x
1/4+y,3/4+x,3/4-z
1/4-y,1/4-x,1/4-z
3/4+y,3/4-x,1/4+z
3/4-y,1/4+x,3/4+z
1/4+x,3/4+z,3/4-y
3/4-x,1/4+z,3/4+y
1/4-x,1/4-z,1/4-y
3/4+x,3/4-z,1/4+y
1/4+z,3/4+y,3/4-x
3/4+z,3/4-y,1/4+x
3/4-z,1/4+y,3/4+x
1/4-z,1/4-y,1/4-x
-x,-y,-z
1/2+x,y,1/2-z
x,1/2-y,1/2+z
1/2-x,1/2+y,z
-z,-x,-y
1/2-z,1/2+x,y
1/2+z,x,1/2-y
z,1/2-x,1/2+y
-y,-z,-x
y,1/2-z,1/2+x
1/2-y,1/2+z,x
1/2+y,z,1/2-x
1/4-y,3/4-x,3/4+z
1/4+y,1/4+x,1/4+z
3/4-y,3/4+x,1/4-z
3/4+y,1/4-x,3/4-z
1/4-x,3/4-z,3/4+y
3/4+x,1/4-z,3/4-y
1/4+x,1/4+z,1/4+y
3/4-x,3/4+z,1/4-y
1/4-z,3/4-y,3/4+x
3/4-z,3/4+y,1/4-x
3/4+z,1/4-y,3/4-x
1/4+z,1/4+y,1/4+x
1/2-x,1/2-y,1/2-z
x,1/2+y,-z
1/2+x,-y,z
-x,y,1/2+z
1/2-z,1/2-x,1/2-y
-z,x,1/2+y
z,1/2+x,-y
1/2+z,-x,y
1/2-y,1/2-z,1/2-x
1/2+y,-z,x
-y,z,1/2+x
y,1/2+z,-x
3/4-y,1/4-x,1/4+z
3/4+y,3/4+x,3/4+z
1/4-y,1/4+x,3/4-z
1/4+y,3/4-x,1/4-z
3/4-x,1/4-z,1/4+y
1/4+x,3/4-z,1/4-y
3/4+x,3/4+z,3/4+y
1/4-x,1/4+z,3/4-y
3/4-z,1/4-y,1/4+x
1/4-z,1/4+y,3/4-x
1/4+z,3/4-y,1/4-x
3/4+z,3/4+y,3/4+x
_cell_length_a                         11.4801(4)
_cell_length_b                         11.4801(4)
_cell_length_c                         11.4801(4)
_cell_angle_alpha                      90.0000
_cell_angle_beta                       90.0000
_cell_angle_gamma                      90.0000
_cell_volume                           1513.01(9)
_cell_formula_units_Z                  8
_cell_measurement_reflns_used          25
_cell_measurement_theta_min            22.0
_cell_measurement_theta_max            25.5
_cell_measurement_temperature          523.0
#------------------------------------------------------------------------------
_exptl_crystal_description            'ellipsoid'
_exptl_crystal_colour                 'colourless'
_exptl_crystal_size_max                0.14
_exptl_crystal_size_mid                0.11
_exptl_crystal_size_min                0.11
_exptl_crystal_size_rad                ?
_exptl_crystal_density_diffrn          3.541
_exptl_crystal_density_meas            ?
_exptl_crystal_density_method         'not measured'
_exptl_crystal_F_000                   1600
_exptl_absorpt_coefficient_mu          1.201
_exptl_absorpt_correction_type         psi-scan
_exptl_absorpt_process_details        '(North, Phillips & Mathews, 1968)'
_exptl_absorpt_correction_T_min        0.853
_exptl_absorpt_correction_T_max        0.876
#------------------------------------------------------------------------------
# EXPERIMENTAL DATA 
_diffrn_ambient_temperature           523.0
_diffrn_radiation_type                'Mo K\a'
_diffrn_radiation_wavelength           0.71069
_diffrn_measurement_device_type       'Rigaku AFC7R'
_diffrn_measurement_method             ω-2θ
_diffrn_reflns_number                  1982
_diffrn_reflns_av_R_equivalents        0.0093
_diffrn_reflns_theta_max               50.00
_diffrn_measured_fraction_theta_max    1.0000
_diffrn_reflns_theta_full              50.00
_diffrn_measured_fraction_theta_full   1.0000
_diffrn_reflns_limit_h_min             0
_diffrn_reflns_limit_h_max             24
_diffrn_reflns_limit_k_min             0
_diffrn_reflns_limit_k_max             24
_diffrn_reflns_limit_l_min             0
_diffrn_reflns_limit_l_max             24
_diffrn_standards_number               3
_diffrn_standards_interval_count       150
_diffrn_standards_decay_%              none
#------------------------------------------------------------------------------
# REFINEMENT DATA 
_refine_special_details
;
?
;
_reflns_number_total                   667
_reflns_number_gt                      304
_reflns_threshold_expression           F>6.0σ(F)
_refine_ls_structure_factor_coef       F
_refine_ls_R_factor_gt                 0.0151
_refine_ls_wR_factor_ref               0.0076
_refine_ls_hydrogen_treatment          ?
_refine_ls_number_reflns               295
_refine_ls_number_parameters           18
_refine_ls_goodness_of_fit_ref         1.530
_refine_ls_weighting_scheme            sigma
_refine_ls_weighting_details           'w = 1/σ²(F)'
_refine_ls_shift/su_max                0.00012
_refine_diff_density_max               0.212
_refine_diff_density_min              -0.398
_refine_ls_extinction_method           
   'isotropic Type I (Becker & Coppens, 1974a and 1974b)'
_refine_ls_extinction_coef             '0.79(10)\\times10^3^'
_refine_ls_abs_structure_details       ?
_refine_ls_abs_structure_Flack         ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
  'Mg' 'Mg2+'  0.0486 0.0363 
;International Tables for Crystallography 
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.3)
;
  'Al' 'Al3+'  0.0645 0.0514 
;International Tables for Crystallography 
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.3)
;
  'Si' 'Si4+'  0.0817 0.0704 
;International Tables for Crystallography 
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.3)
;
  'O' 'O2-'  0.0106 0.0060 
;Tokonami (1965) (Acta Cryst. 19, 486), 
International Tables for Crystallography (1992, Vol. C, Table 4.2.6.8)
;
#------------------------------------------------------------------------------
# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS 
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
 Mg     Mg  0.1250      0.0000      0.2500      0.01527(3) Uani 1.00 d S . .
 Al     Al  0.0000      0.0000      0.0000      0.00630(1) Uani 1.00 d S . .
 Si     Si  0.3750      0.0000      0.2500      0.00568(1) Uani 1.00 d S . .
 O      O  -0.03313(4)  0.04987(4)  0.15345(4)  0.00868(3) Uani 1.00 d . . .

#------------------------------------------------------------------------------
_computing_data_collection    'WinAFC Version 1.03 (Rigaku Corporation, 1999)'
_computing_cell_refinement    'WinAFC Version 1.03 (Rigaku Corporation, 1999)'
_computing_data_reduction
'RADY (Sasaki, 1987)'
_computing_structure_solution
?
_computing_structure_refinement
'RADY (Sasaki, 1987)'
_computing_publication_material
?
_computing_molecular_graphics         'ATOMS for Windows (Dowty, 2000)'
#------------------------------------------------------------------------------
_geom_special_details
;
 ?
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
 Mg O   2.2027(5)   67_555  52_555  no
 Mg O   2.3515(5)   67_555  54_555  no
 Al O   1.8910(5)    4_555  52_555  no
 Si O   1.6336(5)    3_655  52_555  no
 O  O   2.7217(10)  54_555  90_555  no
 O  O   2.7888(10)  54_555  72_555  no
 O  O   2.6288(8)   52_555  54_555  no
 O  O   2.7191(9)   52_555  11_555  no
 O  O   2.4950(10)  52_555  73_555  no
 O  O   2.7499(9)   52_555  17_555  no

#------------------------------------------------------------------------------
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
 O Mg O  68.99(3) 52_555  67_555  73_555  no
 O Mg O  70.42(2) 52_555  67_555  54_555  no
 O Al O  88.06(2) 52_555   4_555  54_555  no
 O Al O  91.94(2) 52_555   4_555  11_555  no
 O Si O  99.58(3) 52_555   3_655  73_555  no
 O Si O 114.63(2) 52_555   3_655  17_555  no

#------------------------------------------------------------------------------
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
 ?   ?   ?   ?   ?   ?


#------------------------------------------------------------------------------
data_pyrope_572.9K
#------------------------------------------------------------------------------
# CHEMICAL DATA 
_chemical_formula_sum                  'Al2 Mg3 O12 Si3'
_chemical_formula_moiety               ?
_chemical_formula_iupac                ?
_chemical_formula_weight               403.13
_chemical_melting_point                ?
#------------------------------------------------------------------------------
# CRYSTAL DATA 
_symmetry_cell_setting                 cubic
_symmetry_space_group_name_H-M        'I a -3 d'
_symmetry_space_group_name_Hall       '-I 4bd 2c 3'
_symmetry_Int_Tables_number            230
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,-y,1/2+z
-x,1/2+y,1/2-z
1/2+x,1/2-y,-z
z,x,y
1/2+z,1/2-x,-y
1/2-z,-x,1/2+y
-z,1/2+x,1/2-y
y,z,x
-y,1/2+z,1/2-x
1/2+y,1/2-z,-x
1/2-y,-z,1/2+x
3/4+y,1/4+x,1/4-z
3/4-y,3/4-x,3/4-z
1/4+y,1/4-x,3/4+z
1/4-y,3/4+x,1/4+z
3/4+x,1/4+z,1/4-y
1/4-x,3/4+z,1/4+y
3/4-x,3/4-z,3/4-y
1/4+x,1/4-z,3/4+y
3/4+z,1/4+y,1/4-x
1/4+z,1/4-y,3/4+x
1/4-z,3/4+y,1/4+x
3/4-z,3/4-y,3/4-x
1/2+x,1/2+y,1/2+z
-x,1/2-y,z
1/2-x,y,-z
x,-y,1/2-z
1/2+z,1/2+x,1/2+y
z,-x,1/2-y
-z,1/2-x,y
1/2-z,x,-y
1/2+y,1/2+z,1/2+x
1/2-y,z,-x
y,-z,1/2-x
-y,1/2-z,x
1/4+y,3/4+x,3/4-z
1/4-y,1/4-x,1/4-z
3/4+y,3/4-x,1/4+z
3/4-y,1/4+x,3/4+z
1/4+x,3/4+z,3/4-y
3/4-x,1/4+z,3/4+y
1/4-x,1/4-z,1/4-y
3/4+x,3/4-z,1/4+y
1/4+z,3/4+y,3/4-x
3/4+z,3/4-y,1/4+x
3/4-z,1/4+y,3/4+x
1/4-z,1/4-y,1/4-x
-x,-y,-z
1/2+x,y,1/2-z
x,1/2-y,1/2+z
1/2-x,1/2+y,z
-z,-x,-y
1/2-z,1/2+x,y
1/2+z,x,1/2-y
z,1/2-x,1/2+y
-y,-z,-x
y,1/2-z,1/2+x
1/2-y,1/2+z,x
1/2+y,z,1/2-x
1/4-y,3/4-x,3/4+z
1/4+y,1/4+x,1/4+z
3/4-y,3/4+x,1/4-z
3/4+y,1/4-x,3/4-z
1/4-x,3/4-z,3/4+y
3/4+x,1/4-z,3/4-y
1/4+x,1/4+z,1/4+y
3/4-x,3/4+z,1/4-y
1/4-z,3/4-y,3/4+x
3/4-z,3/4+y,1/4-x
3/4+z,1/4-y,3/4-x
1/4+z,1/4+y,1/4+x
1/2-x,1/2-y,1/2-z
x,1/2+y,-z
1/2+x,-y,z
-x,y,1/2+z
1/2-z,1/2-x,1/2-y
-z,x,1/2+y
z,1/2+x,-y
1/2+z,-x,y
1/2-y,1/2-z,1/2-x
1/2+y,-z,x
-y,z,1/2+x
y,1/2+z,-x
3/4-y,1/4-x,1/4+z
3/4+y,3/4+x,3/4+z
1/4-y,1/4+x,3/4-z
1/4+y,3/4-x,1/4-z
3/4-x,1/4-z,1/4+y
1/4+x,3/4-z,1/4-y
3/4+x,3/4+z,3/4+y
1/4-x,1/4+z,3/4-y
3/4-z,1/4-y,1/4+x
1/4-z,1/4+y,3/4-x
1/4+z,3/4-y,1/4-x
3/4+z,3/4+y,3/4+x
_cell_length_a                         11.4848(3)
_cell_length_b                         11.4848(3)
_cell_length_c                         11.4848(3)
_cell_angle_alpha                      90.0000
_cell_angle_beta                       90.0000
_cell_angle_gamma                      90.0000
_cell_volume                           1514.87(7)
_cell_formula_units_Z                  8
_cell_measurement_reflns_used          25
_cell_measurement_theta_min            22.0
_cell_measurement_theta_max            25.5
_cell_measurement_temperature          572.9
#------------------------------------------------------------------------------
_exptl_crystal_description            'ellipsoid'
_exptl_crystal_colour                 'colourless'
_exptl_crystal_size_max                0.14
_exptl_crystal_size_mid                0.11
_exptl_crystal_size_min                0.11
_exptl_crystal_size_rad                ?
_exptl_crystal_density_diffrn          3.536
_exptl_crystal_density_meas            ?
_exptl_crystal_density_method         'not measured'
_exptl_crystal_F_000                   1600
_exptl_absorpt_coefficient_mu          1.200
_exptl_absorpt_correction_type         psi-scan
_exptl_absorpt_process_details        '(North, Phillips & Mathews, 1968)'
_exptl_absorpt_correction_T_min        0.854
_exptl_absorpt_correction_T_max        0.876
#------------------------------------------------------------------------------
# EXPERIMENTAL DATA 
_diffrn_ambient_temperature            572.9
_diffrn_radiation_type                'Mo K\a'
_diffrn_radiation_wavelength           0.71069
_diffrn_measurement_device_type       'Rigaku AFC7R'
_diffrn_measurement_method             ω-2θ
_diffrn_reflns_number                  1982
_diffrn_reflns_av_R_equivalents        0.0092
_diffrn_reflns_theta_max               50.00
_diffrn_measured_fraction_theta_max    1.0000
_diffrn_reflns_theta_full              50.00
_diffrn_measured_fraction_theta_full   1.0000
_diffrn_reflns_limit_h_min             0
_diffrn_reflns_limit_h_max             24
_diffrn_reflns_limit_k_min             0
_diffrn_reflns_limit_k_max             24
_diffrn_reflns_limit_l_min             0
_diffrn_reflns_limit_l_max             24
_diffrn_standards_number               3
_diffrn_standards_interval_count       150
_diffrn_standards_decay_%              none
#------------------------------------------------------------------------------
# REFINEMENT DATA 
_refine_special_details
;
?
;
_reflns_number_total                   667
_reflns_number_gt                      301
_reflns_threshold_expression           F>6.0σ(F)
_refine_ls_structure_factor_coef       F
_refine_ls_R_factor_gt                 0.0166
_refine_ls_wR_factor_ref               0.0082
_refine_ls_hydrogen_treatment          ?
_refine_ls_number_reflns               292
_refine_ls_number_parameters           18
_refine_ls_goodness_of_fit_ref         1.658
_refine_ls_weighting_scheme            sigma
_refine_ls_weighting_details           'w = 1/σ²(F)'
_refine_ls_shift/su_max                0.00029
_refine_diff_density_max               0.247
_refine_diff_density_min              -0.274
_refine_ls_extinction_method           
   'isotropic Type I (Becker & Coppens, 1974a and 1974b)'
_refine_ls_extinction_coef             '0.96(12)\\times10^3^'
_refine_ls_abs_structure_details       ?
_refine_ls_abs_structure_Flack         ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
  'Mg' 'Mg2+'  0.0486 0.0363 
;International Tables for Crystallography 
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.3)
;
  'Al' 'Al3+'  0.0645 0.0514 
;International Tables for Crystallography 
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.3)
;
  'Si' 'Si4+'  0.0817 0.0704 
;International Tables for Crystallography 
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.3)
;
  'O' 'O2-'  0.0106 0.0060 
;Tokonami (1965) (Acta Cryst. 19, 486), 
International Tables for Crystallography (1992, Vol. C, Table 4.2.6.8)
;
#------------------------------------------------------------------------------
# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS 
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
 Mg     Mg  0.1250      0.0000      0.2500      0.01644(3) Uani 1.00 d S . .
 Al     Al  0.0000      0.0000      0.0000      0.00667(1) Uani 1.00 d S . .
 Si     Si  0.3750      0.0000      0.2500      0.00614(1) Uani 1.00 d S . .
 O      O  -0.03317(5)  0.04982(5)  0.15357(5)  0.00926(3) Uani 1.00 d . . .

#------------------------------------------------------------------------------
_computing_data_collection    'WinAFC Version 1.03 (Rigaku Corporation, 1999)'
_computing_cell_refinement    'WinAFC Version 1.03 (Rigaku Corporation, 1999)'
_computing_data_reduction
'RADY (Sasaki, 1987)'
_computing_structure_solution
?
_computing_structure_refinement
'RADY (Sasaki, 1987)'
_computing_publication_material
?
_computing_molecular_graphics         'ATOMS for Windows (Dowty, 2000)'
#------------------------------------------------------------------------------
_geom_special_details
;
 ?
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
 Mg O   2.2032(5)   67_555  52_555  no
 Mg O   2.3534(5)   67_555  54_555  no
 Al O   1.8929(5)    4_555  52_555  no
 Si O   1.6328(5)    3_655  52_555  no
 O  O   2.7228(11)  54_555  90_555  no
 O  O   2.7908(11)  54_555  72_555  no
 O  O   2.6321(9)   52_555  54_555  no
 O  O   2.7211(9)   52_555  11_555  no
 O  O   2.4932(11)  52_555  73_555  no
 O  O   2.7489(10)  52_555  17_555  no

#------------------------------------------------------------------------------
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
 O Mg O  68.92(3) 52_555  67_555  73_555  no
 O Mg O  70.48(3) 52_555  67_555  54_555  no
 O Al O  88.09(2) 52_555   4_555  54_555  no
 O Al O  91.91(2) 52_555   4_555  11_555  no
 O Si O  99.54(4) 52_555   3_655  73_555  no
 O Si O 114.65(2) 52_555   3_655  17_555  no

#------------------------------------------------------------------------------
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
 ?   ?   ?   ?   ?   ?


#------------------------------------------------------------------------------
data_pyrope_622.9K
#------------------------------------------------------------------------------
# CHEMICAL DATA 
_chemical_formula_sum                  'Al2 Mg3 O12 Si3'
_chemical_formula_moiety               ?
_chemical_formula_iupac                ?
_chemical_formula_weight               403.13
_chemical_melting_point                ?
#------------------------------------------------------------------------------
# CRYSTAL DATA 
_symmetry_cell_setting                 cubic
_symmetry_space_group_name_H-M        'I a -3 d'
_symmetry_space_group_name_Hall       '-I 4bd 2c 3'
_symmetry_Int_Tables_number            230
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,-y,1/2+z
-x,1/2+y,1/2-z
1/2+x,1/2-y,-z
z,x,y
1/2+z,1/2-x,-y
1/2-z,-x,1/2+y
-z,1/2+x,1/2-y
y,z,x
-y,1/2+z,1/2-x
1/2+y,1/2-z,-x
1/2-y,-z,1/2+x
3/4+y,1/4+x,1/4-z
3/4-y,3/4-x,3/4-z
1/4+y,1/4-x,3/4+z
1/4-y,3/4+x,1/4+z
3/4+x,1/4+z,1/4-y
1/4-x,3/4+z,1/4+y
3/4-x,3/4-z,3/4-y
1/4+x,1/4-z,3/4+y
3/4+z,1/4+y,1/4-x
1/4+z,1/4-y,3/4+x
1/4-z,3/4+y,1/4+x
3/4-z,3/4-y,3/4-x
1/2+x,1/2+y,1/2+z
-x,1/2-y,z
1/2-x,y,-z
x,-y,1/2-z
1/2+z,1/2+x,1/2+y
z,-x,1/2-y
-z,1/2-x,y
1/2-z,x,-y
1/2+y,1/2+z,1/2+x
1/2-y,z,-x
y,-z,1/2-x
-y,1/2-z,x
1/4+y,3/4+x,3/4-z
1/4-y,1/4-x,1/4-z
3/4+y,3/4-x,1/4+z
3/4-y,1/4+x,3/4+z
1/4+x,3/4+z,3/4-y
3/4-x,1/4+z,3/4+y
1/4-x,1/4-z,1/4-y
3/4+x,3/4-z,1/4+y
1/4+z,3/4+y,3/4-x
3/4+z,3/4-y,1/4+x
3/4-z,1/4+y,3/4+x
1/4-z,1/4-y,1/4-x
-x,-y,-z
1/2+x,y,1/2-z
x,1/2-y,1/2+z
1/2-x,1/2+y,z
-z,-x,-y
1/2-z,1/2+x,y
1/2+z,x,1/2-y
z,1/2-x,1/2+y
-y,-z,-x
y,1/2-z,1/2+x
1/2-y,1/2+z,x
1/2+y,z,1/2-x
1/4-y,3/4-x,3/4+z
1/4+y,1/4+x,1/4+z
3/4-y,3/4+x,1/4-z
3/4+y,1/4-x,3/4-z
1/4-x,3/4-z,3/4+y
3/4+x,1/4-z,3/4-y
1/4+x,1/4+z,1/4+y
3/4-x,3/4+z,1/4-y
1/4-z,3/4-y,3/4+x
3/4-z,3/4+y,1/4-x
3/4+z,1/4-y,3/4-x
1/4+z,1/4+y,1/4+x
1/2-x,1/2-y,1/2-z
x,1/2+y,-z
1/2+x,-y,z
-x,y,1/2+z
1/2-z,1/2-x,1/2-y
-z,x,1/2+y
z,1/2+x,-y
1/2+z,-x,y
1/2-y,1/2-z,1/2-x
1/2+y,-z,x
-y,z,1/2+x
y,1/2+z,-x
3/4-y,1/4-x,1/4+z
3/4+y,3/4+x,3/4+z
1/4-y,1/4+x,3/4-z
1/4+y,3/4-x,1/4-z
3/4-x,1/4-z,1/4+y
1/4+x,3/4-z,1/4-y
3/4+x,3/4+z,3/4+y
1/4-x,1/4+z,3/4-y
3/4-z,1/4-y,1/4+x
1/4-z,1/4+y,3/4-x
1/4+z,3/4-y,1/4-x
3/4+z,3/4+y,3/4+x
_cell_length_a                         11.4893(3)
_cell_length_b                         11.4893(3)
_cell_length_c                         11.4893(3)
_cell_angle_alpha                      90.0000
_cell_angle_beta                       90.0000
_cell_angle_gamma                      90.0000
_cell_volume                           1516.62(7)
_cell_formula_units_Z                  8
_cell_measurement_reflns_used          25
_cell_measurement_theta_min            22.0
_cell_measurement_theta_max            25.5
_cell_measurement_temperature          622.9
#------------------------------------------------------------------------------
_exptl_crystal_description            'ellipsoid'
_exptl_crystal_colour                 'colourless'
_exptl_crystal_size_max                0.14
_exptl_crystal_size_mid                0.11
_exptl_crystal_size_min                0.11
_exptl_crystal_size_rad                ?
_exptl_crystal_density_diffrn          3.532
_exptl_crystal_density_meas            ?
_exptl_crystal_density_method         'not measured'
_exptl_crystal_F_000                   1600
_exptl_absorpt_coefficient_mu          1.198
_exptl_absorpt_correction_type         psi-scan
_exptl_absorpt_process_details        '(North, Phillips & Mathews, 1968)'
_exptl_absorpt_correction_T_min        0.854
_exptl_absorpt_correction_T_max        0.877
#------------------------------------------------------------------------------
# EXPERIMENTAL DATA 
_diffrn_ambient_temperature            622.9
_diffrn_radiation_type                'Mo K\a'
_diffrn_radiation_wavelength           0.71069
_diffrn_measurement_device_type       'Rigaku AFC7R'
_diffrn_measurement_method             ω-2θ
_diffrn_reflns_number                  2008
_diffrn_reflns_av_R_equivalents        0.0086
_diffrn_reflns_theta_max               50.00
_diffrn_measured_fraction_theta_max    1.0000
_diffrn_reflns_theta_full              50.00
_diffrn_measured_fraction_theta_full   1.0000
_diffrn_reflns_limit_h_min             0
_diffrn_reflns_limit_h_max             24
_diffrn_reflns_limit_k_min             0
_diffrn_reflns_limit_k_max             24
_diffrn_reflns_limit_l_min             0
_diffrn_reflns_limit_l_max             24
_diffrn_standards_number               3
_diffrn_standards_interval_count       150
_diffrn_standards_decay_%              none
#------------------------------------------------------------------------------
# REFINEMENT DATA 
_refine_special_details
;
?
;
_reflns_number_total                   667
_reflns_number_gt                      297
_reflns_threshold_expression           F>6.0σ(F)
_refine_ls_structure_factor_coef       F
_refine_ls_R_factor_gt                 0.0149
_refine_ls_wR_factor_ref               0.0080
_refine_ls_hydrogen_treatment          ?
_refine_ls_number_reflns               288
_refine_ls_number_parameters           18
_refine_ls_goodness_of_fit_ref         1.591
_refine_ls_weighting_scheme            sigma
_refine_ls_weighting_details           'w = 1/σ²(F)'
_refine_ls_shift/su_max                0.00016
_refine_diff_density_max               0.223
_refine_diff_density_min              -0.261
_refine_ls_extinction_method           
   'isotropic Type I (Becker & Coppens, 1974a and 1974b)'
_refine_ls_extinction_coef             '0.64(12)\\times10^3^'
_refine_ls_abs_structure_details       ?
_refine_ls_abs_structure_Flack         ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
  'Mg' 'Mg2+'  0.0486 0.0363 
;International Tables for Crystallography 
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.3)
;
  'Al' 'Al3+'  0.0645 0.0514 
;International Tables for Crystallography 
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.3)
;
  'Si' 'Si4+'  0.0817 0.0704 
;International Tables for Crystallography 
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.3)
;
  'O' 'O2-'  0.0106 0.0060 
;Tokonami (1965) (Acta Cryst. 19, 486), 
International Tables for Crystallography (1992, Vol. C, Table 4.2.6.8)
;
#------------------------------------------------------------------------------
# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS 
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
 Mg     Mg  0.1250      0.0000      0.2500      0.01767(3) Uani 1.00 d S . .
 Al     Al  0.0000      0.0000      0.0000      0.00724(1) Uani 1.00 d S . .
 Si     Si  0.3750      0.0000      0.2500      0.00652(1) Uani 1.00 d S . .
 O      O  -0.03317(5)  0.04966(5)  0.15359(5)  0.00998(3) Uani 1.00 d . . .

#------------------------------------------------------------------------------
_computing_data_collection    'WinAFC Version 1.03 (Rigaku Corporation, 1999)'
_computing_cell_refinement    'WinAFC Version 1.03 (Rigaku Corporation, 1999)'
_computing_data_reduction
'RADY (Sasaki, 1987)'
_computing_structure_solution
?
_computing_structure_refinement
'RADY (Sasaki, 1987)'
_computing_publication_material
?
_computing_molecular_graphics         'ATOMS for Windows (Dowty, 2000)'
#------------------------------------------------------------------------------
_geom_special_details
;
 ?
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
 Mg O   2.2034(5)   67_555  52_555  no
 Mg O   2.3561(5)   67_555  54_555  no
 Al O   1.8934(5)    4_555  52_555  no
 Si O   1.6327(5)    3_655  52_555  no
 O  O   2.7258(11)  54_555  90_555  no
 O  O   2.7945(11)  54_555  72_555  no
 O  O   2.6337(9)   52_555  54_555  no
 O  O   2.7210(9)   52_555  11_555  no
 O  O   2.4920(10)  52_555  73_555  no
 O  O   2.7491(9)   52_555  17_555  no

#------------------------------------------------------------------------------
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
 O Mg O  68.87(3) 52_555  67_555  73_555  no
 O Mg O  70.48(3) 52_555  67_555  54_555  no
 O Al O  88.13(2) 52_555   4_555  54_555  no
 O Al O  91.87(2) 52_555   4_555  11_555  no
 O Si O  99.49(4) 52_555   3_655  73_555  no
 O Si O 114.68(2) 52_555   3_655  17_555  no

#------------------------------------------------------------------------------
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
 ?   ?   ?   ?   ?   ?


#------------------------------------------------------------------------------
data_pyrope_672.9K
#------------------------------------------------------------------------------
# CHEMICAL DATA 
_chemical_formula_sum                  'Al2 Mg3 O12 Si3'
_chemical_formula_moiety               ?
_chemical_formula_iupac                ?
_chemical_formula_weight               403.13
_chemical_melting_point                ?
#------------------------------------------------------------------------------
# CRYSTAL DATA 
_symmetry_cell_setting                 cubic
_symmetry_space_group_name_H-M        'I a -3 d'
_symmetry_space_group_name_Hall       '-I 4bd 2c 3'
_symmetry_Int_Tables_number            230
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,-y,1/2+z
-x,1/2+y,1/2-z
1/2+x,1/2-y,-z
z,x,y
1/2+z,1/2-x,-y
1/2-z,-x,1/2+y
-z,1/2+x,1/2-y
y,z,x
-y,1/2+z,1/2-x
1/2+y,1/2-z,-x
1/2-y,-z,1/2+x
3/4+y,1/4+x,1/4-z
3/4-y,3/4-x,3/4-z
1/4+y,1/4-x,3/4+z
1/4-y,3/4+x,1/4+z
3/4+x,1/4+z,1/4-y
1/4-x,3/4+z,1/4+y
3/4-x,3/4-z,3/4-y
1/4+x,1/4-z,3/4+y
3/4+z,1/4+y,1/4-x
1/4+z,1/4-y,3/4+x
1/4-z,3/4+y,1/4+x
3/4-z,3/4-y,3/4-x
1/2+x,1/2+y,1/2+z
-x,1/2-y,z
1/2-x,y,-z
x,-y,1/2-z
1/2+z,1/2+x,1/2+y
z,-x,1/2-y
-z,1/2-x,y
1/2-z,x,-y
1/2+y,1/2+z,1/2+x
1/2-y,z,-x
y,-z,1/2-x
-y,1/2-z,x
1/4+y,3/4+x,3/4-z
1/4-y,1/4-x,1/4-z
3/4+y,3/4-x,1/4+z
3/4-y,1/4+x,3/4+z
1/4+x,3/4+z,3/4-y
3/4-x,1/4+z,3/4+y
1/4-x,1/4-z,1/4-y
3/4+x,3/4-z,1/4+y
1/4+z,3/4+y,3/4-x
3/4+z,3/4-y,1/4+x
3/4-z,1/4+y,3/4+x
1/4-z,1/4-y,1/4-x
-x,-y,-z
1/2+x,y,1/2-z
x,1/2-y,1/2+z
1/2-x,1/2+y,z
-z,-x,-y
1/2-z,1/2+x,y
1/2+z,x,1/2-y
z,1/2-x,1/2+y
-y,-z,-x
y,1/2-z,1/2+x
1/2-y,1/2+z,x
1/2+y,z,1/2-x
1/4-y,3/4-x,3/4+z
1/4+y,1/4+x,1/4+z
3/4-y,3/4+x,1/4-z
3/4+y,1/4-x,3/4-z
1/4-x,3/4-z,3/4+y
3/4+x,1/4-z,3/4-y
1/4+x,1/4+z,1/4+y
3/4-x,3/4+z,1/4-y
1/4-z,3/4-y,3/4+x
3/4-z,3/4+y,1/4-x
3/4+z,1/4-y,3/4-x
1/4+z,1/4+y,1/4+x
1/2-x,1/2-y,1/2-z
x,1/2+y,-z
1/2+x,-y,z
-x,y,1/2+z
1/2-z,1/2-x,1/2-y
-z,x,1/2+y
z,1/2+x,-y
1/2+z,-x,y
1/2-y,1/2-z,1/2-x
1/2+y,-z,x
-y,z,1/2+x
y,1/2+z,-x
3/4-y,1/4-x,1/4+z
3/4+y,3/4+x,3/4+z
1/4-y,1/4+x,3/4-z
1/4+y,3/4-x,1/4-z
3/4-x,1/4-z,1/4+y
1/4+x,3/4-z,1/4-y
3/4+x,3/4+z,3/4+y
1/4-x,1/4+z,3/4-y
3/4-z,1/4-y,1/4+x
1/4-z,1/4+y,3/4-x
1/4+z,3/4-y,1/4-x
3/4+z,3/4+y,3/4+x
_cell_length_a                         11.4960(3)
_cell_length_b                         11.4960(3)
_cell_length_c                         11.4960(3)
_cell_angle_alpha                      90.0000
_cell_angle_beta                       90.0000
_cell_angle_gamma                      90.0000
_cell_volume                           1519.30(7)
_cell_formula_units_Z                  8
_cell_measurement_reflns_used          25
_cell_measurement_theta_min            22.0
_cell_measurement_theta_max            25.5
_cell_measurement_temperature          672.9
#------------------------------------------------------------------------------
_exptl_crystal_description            'ellipsoid'
_exptl_crystal_colour                 'colourless'
_exptl_crystal_size_max                0.14
_exptl_crystal_size_mid                0.11
_exptl_crystal_size_min                0.11
_exptl_crystal_size_rad                ?
_exptl_crystal_density_diffrn          3.526
_exptl_crystal_density_meas            ?
_exptl_crystal_density_method         'not measured'
_exptl_crystal_F_000                   1600
_exptl_absorpt_coefficient_mu          1.196
_exptl_absorpt_correction_type         psi-scan
_exptl_absorpt_process_details        '(North, Phillips & Mathews, 1968)'
_exptl_absorpt_correction_T_min        0.854
_exptl_absorpt_correction_T_max        0.877
#------------------------------------------------------------------------------
# EXPERIMENTAL DATA 
_diffrn_ambient_temperature           672.9
_diffrn_radiation_type                'Mo K\a'
_diffrn_radiation_wavelength           0.71069
_diffrn_measurement_device_type       'Rigaku AFC7R'
_diffrn_measurement_method             ω-2θ
_diffrn_reflns_number                  2008
_diffrn_reflns_av_R_equivalents        0.0088
_diffrn_reflns_theta_max               50.00
_diffrn_measured_fraction_theta_max    1.0000
_diffrn_reflns_theta_full              50.00
_diffrn_measured_fraction_theta_full   1.0000
_diffrn_reflns_limit_h_min             0
_diffrn_reflns_limit_h_max             24
_diffrn_reflns_limit_k_min             0
_diffrn_reflns_limit_k_max             24
_diffrn_reflns_limit_l_min             0
_diffrn_reflns_limit_l_max             24
_diffrn_standards_number               3
_diffrn_standards_interval_count       150
_diffrn_standards_decay_%              none
#------------------------------------------------------------------------------
# REFINEMENT DATA 
_refine_special_details
;
?
;
_reflns_number_total                   676
_reflns_number_gt                      280
_reflns_threshold_expression           F>6.0σ(F)
_refine_ls_structure_factor_coef       F
_refine_ls_R_factor_gt                 0.0153
_refine_ls_wR_factor_ref               0.0082
_refine_ls_hydrogen_treatment          ?
_refine_ls_number_reflns               271
_refine_ls_number_parameters           18
_refine_ls_goodness_of_fit_ref         1.660
_refine_ls_weighting_scheme            sigma
_refine_ls_weighting_details           'w = 1/σ²(F)'
_refine_ls_shift/su_max                0.00016
_refine_diff_density_max               0.234
_refine_diff_density_min              -0.434
_refine_ls_extinction_method           
   'isotropic Type I (Becker & Coppens, 1974a and 1974b)'
_refine_ls_extinction_coef             '0.79(13)\\times10^3^'
_refine_ls_abs_structure_details       ?
_refine_ls_abs_structure_Flack         ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
  'Mg' 'Mg2+'  0.0486 0.0363 
;International Tables for Crystallography 
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.3)
;
  'Al' 'Al3+'  0.0645 0.0514 
;International Tables for Crystallography 
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.3)
;
  'Si' 'Si4+'  0.0817 0.0704 
;International Tables for Crystallography 
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.3)
;
  'O' 'O2-'  0.0106 0.0060 
;Tokonami (1965) (Acta Cryst. 19, 486), 
International Tables for Crystallography (1992, Vol. C, Table 4.2.6.8)
;
#------------------------------------------------------------------------------
# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS 
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
 Mg     Mg  0.1250      0.0000      0.2500      0.01898(3) Uani 1.00 d S . .
 Al     Al  0.0000      0.0000      0.0000      0.00773(1) Uani 1.00 d S . .
 Si     Si  0.3750      0.0000      0.2500      0.00689(1) Uani 1.00 d S . .
 O      O  -0.03314(5)  0.04968(5)  0.15356(5)  0.01072(4) Uani 1.00 d . . .

#------------------------------------------------------------------------------
_computing_data_collection    'WinAFC Version 1.03 (Rigaku Corporation, 1999)'
_computing_cell_refinement    'WinAFC Version 1.03 (Rigaku Corporation, 1999)'
_computing_data_reduction
'RADY (Sasaki, 1987)'
_computing_structure_solution
?
_computing_structure_refinement
'RADY (Sasaki, 1987)'
_computing_publication_material
?
_computing_molecular_graphics         'ATOMS for Windows (Dowty, 2000)'
#------------------------------------------------------------------------------
_geom_special_details
;
 ?
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
 Mg O   2.2046(6)   67_555  52_555  no
 Mg O   2.3572(6)   67_555  54_555  no
 Al O   1.8941(6)    4_555  52_555  no
 Si O   1.6342(6)    3_655  52_555  no
 O  O   2.7272(12)  54_555  90_555  no
 O  O   2.7962(12)  54_555  72_555  no
 O  O   2.6342(10)  52_555  54_555  no
 O  O   2.7224(10)  52_555  11_555  no
 O  O   2.4943(12)  52_555  73_555  no
 O  O   2.7516(10)  52_555  17_555  no

#------------------------------------------------------------------------------
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
 O Mg O  68.90(3) 52_555  67_555  73_555  no
 O Mg O  70.45(3) 52_555  67_555  54_555  no
 O Al O  88.11(3) 52_555   4_555  54_555  no
 O Al O  91.89(3) 52_555   4_555  11_555  no
 O Si O  99.49(4) 52_555   3_655  73_555  no
 O Si O 114.68(2) 52_555   3_655  17_555  no

#------------------------------------------------------------------------------
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
 ?   ?   ?   ?   ?   ?


#------------------------------------------------------------------------------
data_pyrope_723.0K
#------------------------------------------------------------------------------
# CHEMICAL DATA 
_chemical_formula_sum                  'Al2 Mg3 O12 Si3'
_chemical_formula_moiety               ?
_chemical_formula_iupac                ?
_chemical_formula_weight               403.13
_chemical_melting_point                ?
#------------------------------------------------------------------------------
# CRYSTAL DATA 
_symmetry_cell_setting                 cubic
_symmetry_space_group_name_H-M        'I a -3 d'
_symmetry_space_group_name_Hall       '-I 4bd 2c 3'
_symmetry_Int_Tables_number            230
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,-y,1/2+z
-x,1/2+y,1/2-z
1/2+x,1/2-y,-z
z,x,y
1/2+z,1/2-x,-y
1/2-z,-x,1/2+y
-z,1/2+x,1/2-y
y,z,x
-y,1/2+z,1/2-x
1/2+y,1/2-z,-x
1/2-y,-z,1/2+x
3/4+y,1/4+x,1/4-z
3/4-y,3/4-x,3/4-z
1/4+y,1/4-x,3/4+z
1/4-y,3/4+x,1/4+z
3/4+x,1/4+z,1/4-y
1/4-x,3/4+z,1/4+y
3/4-x,3/4-z,3/4-y
1/4+x,1/4-z,3/4+y
3/4+z,1/4+y,1/4-x
1/4+z,1/4-y,3/4+x
1/4-z,3/4+y,1/4+x
3/4-z,3/4-y,3/4-x
1/2+x,1/2+y,1/2+z
-x,1/2-y,z
1/2-x,y,-z
x,-y,1/2-z
1/2+z,1/2+x,1/2+y
z,-x,1/2-y
-z,1/2-x,y
1/2-z,x,-y
1/2+y,1/2+z,1/2+x
1/2-y,z,-x
y,-z,1/2-x
-y,1/2-z,x
1/4+y,3/4+x,3/4-z
1/4-y,1/4-x,1/4-z
3/4+y,3/4-x,1/4+z
3/4-y,1/4+x,3/4+z
1/4+x,3/4+z,3/4-y
3/4-x,1/4+z,3/4+y
1/4-x,1/4-z,1/4-y
3/4+x,3/4-z,1/4+y
1/4+z,3/4+y,3/4-x
3/4+z,3/4-y,1/4+x
3/4-z,1/4+y,3/4+x
1/4-z,1/4-y,1/4-x
-x,-y,-z
1/2+x,y,1/2-z
x,1/2-y,1/2+z
1/2-x,1/2+y,z
-z,-x,-y
1/2-z,1/2+x,y
1/2+z,x,1/2-y
z,1/2-x,1/2+y
-y,-z,-x
y,1/2-z,1/2+x
1/2-y,1/2+z,x
1/2+y,z,1/2-x
1/4-y,3/4-x,3/4+z
1/4+y,1/4+x,1/4+z
3/4-y,3/4+x,1/4-z
3/4+y,1/4-x,3/4-z
1/4-x,3/4-z,3/4+y
3/4+x,1/4-z,3/4-y
1/4+x,1/4+z,1/4+y
3/4-x,3/4+z,1/4-y
1/4-z,3/4-y,3/4+x
3/4-z,3/4+y,1/4-x
3/4+z,1/4-y,3/4-x
1/4+z,1/4+y,1/4+x
1/2-x,1/2-y,1/2-z
x,1/2+y,-z
1/2+x,-y,z
-x,y,1/2+z
1/2-z,1/2-x,1/2-y
-z,x,1/2+y
z,1/2+x,-y
1/2+z,-x,y
1/2-y,1/2-z,1/2-x
1/2+y,-z,x
-y,z,1/2+x
y,1/2+z,-x
3/4-y,1/4-x,1/4+z
3/4+y,3/4+x,3/4+z
1/4-y,1/4+x,3/4-z
1/4+y,3/4-x,1/4-z
3/4-x,1/4-z,1/4+y
1/4+x,3/4-z,1/4-y
3/4+x,3/4+z,3/4+y
1/4-x,1/4+z,3/4-y
3/4-z,1/4-y,1/4+x
1/4-z,1/4+y,3/4-x
1/4+z,3/4-y,1/4-x
3/4+z,3/4+y,3/4+x
_cell_length_a                         11.5023(4)
_cell_length_b                         11.5023(4)
_cell_length_c                         11.5023(4)
_cell_angle_alpha                      90.0000
_cell_angle_beta                       90.0000
_cell_angle_gamma                      90.0000
_cell_volume                           1521.78(9)
_cell_formula_units_Z                  8
_cell_measurement_reflns_used          25
_cell_measurement_theta_min            22.0
_cell_measurement_theta_max            25.5
_cell_measurement_temperature          723.0
#------------------------------------------------------------------------------
_exptl_crystal_description            'ellipsoid'
_exptl_crystal_colour                 'colourless'
_exptl_crystal_size_max                0.14
_exptl_crystal_size_mid                0.11
_exptl_crystal_size_min                0.11
_exptl_crystal_size_rad                ?
_exptl_crystal_density_diffrn          3.520
_exptl_crystal_density_meas            ?
_exptl_crystal_density_method         'not measured'
_exptl_crystal_F_000                   1600
_exptl_absorpt_coefficient_mu          1.194
_exptl_absorpt_correction_type         psi-scan
_exptl_absorpt_process_details        '(North, Phillips & Mathews, 1968)'
_exptl_absorpt_correction_T_min        0.854
_exptl_absorpt_correction_T_max        0.877
#------------------------------------------------------------------------------
# EXPERIMENTAL DATA 
_diffrn_ambient_temperature            723.0
_diffrn_radiation_type                'Mo K\a'
_diffrn_radiation_wavelength           0.71069
_diffrn_measurement_device_type       'Rigaku AFC7R'
_diffrn_measurement_method             ω-2θ
_diffrn_reflns_number                  2008
_diffrn_reflns_av_R_equivalents        0.0097
_diffrn_reflns_theta_max               50.00
_diffrn_measured_fraction_theta_max    1.0000
_diffrn_reflns_theta_full              50.00
_diffrn_measured_fraction_theta_full   1.0000
_diffrn_reflns_limit_h_min             0
_diffrn_reflns_limit_h_max             24
_diffrn_reflns_limit_k_min             0
_diffrn_reflns_limit_k_max             24
_diffrn_reflns_limit_l_min             0
_diffrn_reflns_limit_l_max             24
_diffrn_standards_number               3
_diffrn_standards_interval_count       150
_diffrn_standards_decay_%              none
#------------------------------------------------------------------------------
# REFINEMENT DATA 
_refine_special_details
;
?
;
_reflns_number_total                   676
_reflns_number_gt                      270
_reflns_threshold_expression           F>6.0σ(F)
_refine_ls_structure_factor_coef       F
_refine_ls_R_factor_gt                 0.0154
_refine_ls_wR_factor_ref               0.0077
_refine_ls_hydrogen_treatment          ?
_refine_ls_number_reflns               261
_refine_ls_number_parameters           18
_refine_ls_goodness_of_fit_ref         1.561
_refine_ls_weighting_scheme            sigma
_refine_ls_weighting_details           'w = 1/σ²(F)'
_refine_ls_shift/su_max                0.00016
_refine_diff_density_max               0.212
_refine_diff_density_min              -0.225
_refine_ls_extinction_method           
   'isotropic Type I (Becker & Coppens, 1974a and 1974b)'
_refine_ls_extinction_coef             '0.67(12)\\times10^3^'
_refine_ls_abs_structure_details       ?
_refine_ls_abs_structure_Flack         ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
  'Mg' 'Mg2+'  0.0486 0.0363 
;International Tables for Crystallography 
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.3)
;
  'Al' 'Al3+'  0.0645 0.0514 
;International Tables for Crystallography 
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.3)
;
  'Si' 'Si4+'  0.0817 0.0704 
;International Tables for Crystallography 
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.3)
;
  'O' 'O2-'  0.0106 0.0060 
;Tokonami (1965) (Acta Cryst. 19, 486), 
International Tables for Crystallography (1992, Vol. C, Table 4.2.6.8)
;
#------------------------------------------------------------------------------
# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS 
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
 Mg     Mg  0.1250      0.0000      0.2500      0.02058(3) Uani 1.00 d S . .
 Al     Al  0.0000      0.0000      0.0000      0.00825(1) Uani 1.00 d S . .
 Si     Si  0.3750      0.0000      0.2500      0.00735(1) Uani 1.00 d S . .
 O      O  -0.03323(5)  0.04949(5)  0.15357(5)  0.01153(4) Uani 1.00 d . . .

#------------------------------------------------------------------------------
_computing_data_collection    'WinAFC Version 1.03 (Rigaku Corporation, 1999)'
_computing_cell_refinement    'WinAFC Version 1.03 (Rigaku Corporation, 1999)'
_computing_data_reduction
'RADY (Sasaki, 1987)'
_computing_structure_solution
?
_computing_structure_refinement
'RADY (Sasaki, 1987)'
_computing_publication_material
?
_computing_molecular_graphics         'ATOMS for Windows (Dowty, 2000)'
#------------------------------------------------------------------------------
_geom_special_details
;
 ?
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
 Mg O   2.2061(6)   67_555  52_555  no
 Mg O   2.3608(6)   67_555  54_555  no
 Al O   1.8948(6)    4_555  52_555  no
 Si O   1.6336(6)    3_655  52_555  no
 O  O   2.7325(11)  54_555  90_555  no
 O  O   2.7994(11)  54_555  72_555  no
 O  O   2.6372(10)   52_555  54_555  no
 O  O   2.7214(10)   52_555  11_555  no
 O  O   2.4935(11)  52_555  73_555  no
 O  O   2.7506(10)   52_555  17_555  no

#------------------------------------------------------------------------------
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
 O Mg O  68.82(3) 52_555  67_555  73_555  no
 O Mg O  70.45(3) 52_555  67_555  54_555  no
 O Al O  88.20(2) 52_555   4_555  54_555  no
 O Al O  91.80(2) 52_555   4_555  11_555  no
 O Si O  99.49(4) 52_555   3_655  73_555  no
 O Si O 114.68(2) 52_555   3_655  17_555  no

#------------------------------------------------------------------------------
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
 ?   ?   ?   ?   ?   ?


#------------------------------------------------------------------------------
data_pyrope_773.1K
#------------------------------------------------------------------------------
# CHEMICAL DATA 
_chemical_formula_sum                  'Al2 Mg3 O12 Si3'
_chemical_formula_moiety               ?
_chemical_formula_iupac                ?
_chemical_formula_weight               403.13
_chemical_melting_point                ?
#------------------------------------------------------------------------------
# CRYSTAL DATA 
_symmetry_cell_setting                 cubic
_symmetry_space_group_name_H-M        'I a -3 d'
_symmetry_space_group_name_Hall       '-I 4bd 2c 3'
_symmetry_Int_Tables_number            230
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,-y,1/2+z
-x,1/2+y,1/2-z
1/2+x,1/2-y,-z
z,x,y
1/2+z,1/2-x,-y
1/2-z,-x,1/2+y
-z,1/2+x,1/2-y
y,z,x
-y,1/2+z,1/2-x
1/2+y,1/2-z,-x
1/2-y,-z,1/2+x
3/4+y,1/4+x,1/4-z
3/4-y,3/4-x,3/4-z
1/4+y,1/4-x,3/4+z
1/4-y,3/4+x,1/4+z
3/4+x,1/4+z,1/4-y
1/4-x,3/4+z,1/4+y
3/4-x,3/4-z,3/4-y
1/4+x,1/4-z,3/4+y
3/4+z,1/4+y,1/4-x
1/4+z,1/4-y,3/4+x
1/4-z,3/4+y,1/4+x
3/4-z,3/4-y,3/4-x
1/2+x,1/2+y,1/2+z
-x,1/2-y,z
1/2-x,y,-z
x,-y,1/2-z
1/2+z,1/2+x,1/2+y
z,-x,1/2-y
-z,1/2-x,y
1/2-z,x,-y
1/2+y,1/2+z,1/2+x
1/2-y,z,-x
y,-z,1/2-x
-y,1/2-z,x
1/4+y,3/4+x,3/4-z
1/4-y,1/4-x,1/4-z
3/4+y,3/4-x,1/4+z
3/4-y,1/4+x,3/4+z
1/4+x,3/4+z,3/4-y
3/4-x,1/4+z,3/4+y
1/4-x,1/4-z,1/4-y
3/4+x,3/4-z,1/4+y
1/4+z,3/4+y,3/4-x
3/4+z,3/4-y,1/4+x
3/4-z,1/4+y,3/4+x
1/4-z,1/4-y,1/4-x
-x,-y,-z
1/2+x,y,1/2-z
x,1/2-y,1/2+z
1/2-x,1/2+y,z
-z,-x,-y
1/2-z,1/2+x,y
1/2+z,x,1/2-y
z,1/2-x,1/2+y
-y,-z,-x
y,1/2-z,1/2+x
1/2-y,1/2+z,x
1/2+y,z,1/2-x
1/4-y,3/4-x,3/4+z
1/4+y,1/4+x,1/4+z
3/4-y,3/4+x,1/4-z
3/4+y,1/4-x,3/4-z
1/4-x,3/4-z,3/4+y
3/4+x,1/4-z,3/4-y
1/4+x,1/4+z,1/4+y
3/4-x,3/4+z,1/4-y
1/4-z,3/4-y,3/4+x
3/4-z,3/4+y,1/4-x
3/4+z,1/4-y,3/4-x
1/4+z,1/4+y,1/4+x
1/2-x,1/2-y,1/2-z
x,1/2+y,-z
1/2+x,-y,z
-x,y,1/2+z
1/2-z,1/2-x,1/2-y
-z,x,1/2+y
z,1/2+x,-y
1/2+z,-x,y
1/2-y,1/2-z,1/2-x
1/2+y,-z,x
-y,z,1/2+x
y,1/2+z,-x
3/4-y,1/4-x,1/4+z
3/4+y,3/4+x,3/4+z
1/4-y,1/4+x,3/4-z
1/4+y,3/4-x,1/4-z
3/4-x,1/4-z,1/4+y
1/4+x,3/4-z,1/4-y
3/4+x,3/4+z,3/4+y
1/4-x,1/4+z,3/4-y
3/4-z,1/4-y,1/4+x
1/4-z,1/4+y,3/4-x
1/4+z,3/4-y,1/4-x
3/4+z,3/4+y,3/4+x
_cell_length_a                         11.5078(6)
_cell_length_b                         11.5078(6)
_cell_length_c                         11.5078(6)
_cell_angle_alpha                      90.0000
_cell_angle_beta                       90.0000
_cell_angle_gamma                      90.0000
_cell_volume                           1523.96(14)
_cell_formula_units_Z                  8
_cell_measurement_reflns_used          25
_cell_measurement_theta_min            22.0
_cell_measurement_theta_max            25.5
_cell_measurement_temperature          773.1
#------------------------------------------------------------------------------
_exptl_crystal_description            'ellipsoid'
_exptl_crystal_colour                 'colourless'
_exptl_crystal_size_max                0.14
_exptl_crystal_size_mid                0.11
_exptl_crystal_size_min                0.11
_exptl_crystal_size_rad                ?
_exptl_crystal_density_diffrn          3.515
_exptl_crystal_density_meas            ?
_exptl_crystal_density_method         'not measured'
_exptl_crystal_F_000                   1600
_exptl_absorpt_coefficient_mu          1.193
_exptl_absorpt_correction_type         psi-scan
_exptl_absorpt_process_details        '(North, Phillips & Mathews, 1968)'
_exptl_absorpt_correction_T_min        0.854
_exptl_absorpt_correction_T_max        0.877
#------------------------------------------------------------------------------
# EXPERIMENTAL DATA 
_diffrn_ambient_temperature            773.1
_diffrn_radiation_type                'Mo K\a'
_diffrn_radiation_wavelength           0.71069
_diffrn_measurement_device_type       'Rigaku AFC7R'
_diffrn_measurement_method             ω-2θ
_diffrn_reflns_number                  2012
_diffrn_reflns_av_R_equivalents        0.0087
_diffrn_reflns_theta_max               50.00
_diffrn_measured_fraction_theta_max    1.0000
_diffrn_reflns_theta_full              50.00
_diffrn_measured_fraction_theta_full   1.0000
_diffrn_reflns_limit_h_min             0
_diffrn_reflns_limit_h_max             24
_diffrn_reflns_limit_k_min             0
_diffrn_reflns_limit_k_max             24
_diffrn_reflns_limit_l_min             0
_diffrn_reflns_limit_l_max             24
_diffrn_standards_number               3
_diffrn_standards_interval_count       150
_diffrn_standards_decay_%              none
#------------------------------------------------------------------------------
# REFINEMENT DATA 
_refine_special_details
;
?
;
_reflns_number_total                   676
_reflns_number_gt                      262
_reflns_threshold_expression           F>6.0σ(F)
_refine_ls_structure_factor_coef       F
_refine_ls_R_factor_gt                 0.0156
_refine_ls_wR_factor_ref               0.0078
_refine_ls_hydrogen_treatment          ?
_refine_ls_number_reflns               253
_refine_ls_number_parameters           18
_refine_ls_goodness_of_fit_ref         1.602
_refine_ls_weighting_scheme            sigma
_refine_ls_weighting_details           'w = 1/σ²(F)'
_refine_ls_shift/su_max                0.00008
_refine_diff_density_max               0.202
_refine_diff_density_min              -0.268
_refine_ls_extinction_method           
   'isotropic Type I (Becker & Coppens, 1974a and 1974b)'
_refine_ls_extinction_coef             '0.79(13)\\times10^3^'
_refine_ls_abs_structure_details       ?
_refine_ls_abs_structure_Flack         ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
  'Mg' 'Mg2+'  0.0486 0.0363 
;International Tables for Crystallography 
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.3)
;
  'Al' 'Al3+'  0.0645 0.0514 
;International Tables for Crystallography 
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.3)
;
  'Si' 'Si4+'  0.0817 0.0704 
;International Tables for Crystallography 
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.3)
;
  'O' 'O2-'  0.0106 0.0060 
;Tokonami (1965) (Acta Cryst. 19, 486), 
International Tables for Crystallography (1992, Vol. C, Table 4.2.6.8)
;
#------------------------------------------------------------------------------
# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS 
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
 Mg     Mg  0.1250      0.0000      0.2500      0.02178(3) Uani 1.00 d S . .
 Al     Al  0.0000      0.0000      0.0000      0.00879(1) Uani 1.00 d S . .
 Si     Si  0.3750      0.0000      0.2500      0.00793(1) Uani 1.00 d S . .
 O      O  -0.03321(5)  0.04947(5)  0.15363(5)  0.01219(4) Uani 1.00 d . . .

#------------------------------------------------------------------------------
_computing_data_collection    'WinAFC Version 1.03 (Rigaku Corporation, 1999)'
_computing_cell_refinement    'WinAFC Version 1.03 (Rigaku Corporation, 1999)'
_computing_data_reduction
'RADY (Sasaki, 1987)'
_computing_structure_solution
?
_computing_structure_refinement
'RADY (Sasaki, 1987)'
_computing_publication_material
?
_computing_molecular_graphics         'ATOMS for Windows (Dowty, 2000)'
#------------------------------------------------------------------------------
_geom_special_details
;
 ?
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
 Mg O   2.2066(6)   67_555  52_555  no
 Mg O   2.3622(6)   67_555  54_555  no
 Al O   1.8962(6)    4_555  52_555  no
 Si O   1.6340(6)    3_655  52_555  no
 O  O   2.7331(12)  54_555  90_555  no
 O  O   2.8017(12)  54_555  72_555  no
 O  O   2.6391(10)  52_555  54_555  no
 O  O   2.7235(10)  52_555  11_555  no
 O  O   2.4932(11)  52_555  73_555  no
 O  O   2.7516(10)  52_555  17_555  no

#------------------------------------------------------------------------------
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
 O Mg O  68.80(3) 52_555  67_555  73_555  no
 O Mg O  70.47(3) 52_555  67_555  54_555  no
 O Al O  88.20(3) 52_555   4_555  54_555  no
 O Al O  91.80(3) 52_555   4_555  11_555  no
 O Si O  99.45(4) 52_555   3_655  73_555  no
 O Si O 114.70(2) 52_555   3_655  17_555  no

#------------------------------------------------------------------------------
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
 ?   ?   ?   ?   ?   ?


#------------------------------------------------------------------------------
data_pyrope_823.1K
#------------------------------------------------------------------------------
# CHEMICAL DATA 
_chemical_formula_sum                  'Al2 Mg3 O12 Si3'
_chemical_formula_moiety               ?
_chemical_formula_iupac                ?
_chemical_formula_weight               403.13
_chemical_melting_point                ?
#------------------------------------------------------------------------------
# CRYSTAL DATA 
_symmetry_cell_setting                 cubic
_symmetry_space_group_name_H-M        'I a -3 d'
_symmetry_space_group_name_Hall       '-I 4bd 2c 3'
_symmetry_Int_Tables_number            230
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,-y,1/2+z
-x,1/2+y,1/2-z
1/2+x,1/2-y,-z
z,x,y
1/2+z,1/2-x,-y
1/2-z,-x,1/2+y
-z,1/2+x,1/2-y
y,z,x
-y,1/2+z,1/2-x
1/2+y,1/2-z,-x
1/2-y,-z,1/2+x
3/4+y,1/4+x,1/4-z
3/4-y,3/4-x,3/4-z
1/4+y,1/4-x,3/4+z
1/4-y,3/4+x,1/4+z
3/4+x,1/4+z,1/4-y
1/4-x,3/4+z,1/4+y
3/4-x,3/4-z,3/4-y
1/4+x,1/4-z,3/4+y
3/4+z,1/4+y,1/4-x
1/4+z,1/4-y,3/4+x
1/4-z,3/4+y,1/4+x
3/4-z,3/4-y,3/4-x
1/2+x,1/2+y,1/2+z
-x,1/2-y,z
1/2-x,y,-z
x,-y,1/2-z
1/2+z,1/2+x,1/2+y
z,-x,1/2-y
-z,1/2-x,y
1/2-z,x,-y
1/2+y,1/2+z,1/2+x
1/2-y,z,-x
y,-z,1/2-x
-y,1/2-z,x
1/4+y,3/4+x,3/4-z
1/4-y,1/4-x,1/4-z
3/4+y,3/4-x,1/4+z
3/4-y,1/4+x,3/4+z
1/4+x,3/4+z,3/4-y
3/4-x,1/4+z,3/4+y
1/4-x,1/4-z,1/4-y
3/4+x,3/4-z,1/4+y
1/4+z,3/4+y,3/4-x
3/4+z,3/4-y,1/4+x
3/4-z,1/4+y,3/4+x
1/4-z,1/4-y,1/4-x
-x,-y,-z
1/2+x,y,1/2-z
x,1/2-y,1/2+z
1/2-x,1/2+y,z
-z,-x,-y
1/2-z,1/2+x,y
1/2+z,x,1/2-y
z,1/2-x,1/2+y
-y,-z,-x
y,1/2-z,1/2+x
1/2-y,1/2+z,x
1/2+y,z,1/2-x
1/4-y,3/4-x,3/4+z
1/4+y,1/4+x,1/4+z
3/4-y,3/4+x,1/4-z
3/4+y,1/4-x,3/4-z
1/4-x,3/4-z,3/4+y
3/4+x,1/4-z,3/4-y
1/4+x,1/4+z,1/4+y
3/4-x,3/4+z,1/4-y
1/4-z,3/4-y,3/4+x
3/4-z,3/4+y,1/4-x
3/4+z,1/4-y,3/4-x
1/4+z,1/4+y,1/4+x
1/2-x,1/2-y,1/2-z
x,1/2+y,-z
1/2+x,-y,z
-x,y,1/2+z
1/2-z,1/2-x,1/2-y
-z,x,1/2+y
z,1/2+x,-y
1/2+z,-x,y
1/2-y,1/2-z,1/2-x
1/2+y,-z,x
-y,z,1/2+x
y,1/2+z,-x
3/4-y,1/4-x,1/4+z
3/4+y,3/4+x,3/4+z
1/4-y,1/4+x,3/4-z
1/4+y,3/4-x,1/4-z
3/4-x,1/4-z,1/4+y
1/4+x,3/4-z,1/4-y
3/4+x,3/4+z,3/4+y
1/4-x,1/4+z,3/4-y
3/4-z,1/4-y,1/4+x
1/4-z,1/4+y,3/4-x
1/4+z,3/4-y,1/4-x
3/4+z,3/4+y,3/4+x
_cell_length_a                         11.5136(4)
_cell_length_b                         11.5136(4)
_cell_length_c                         11.5136(4)
_cell_angle_alpha                      90.0000
_cell_angle_beta                       90.0000
_cell_angle_gamma                      90.0000
_cell_volume                           1526.29(9)
_cell_formula_units_Z                  8
_cell_measurement_reflns_used          25
_cell_measurement_theta_min            22.0
_cell_measurement_theta_max            25.5
_cell_measurement_temperature          823.1
#------------------------------------------------------------------------------
_exptl_crystal_description            'ellipsoid'
_exptl_crystal_colour                 'colourless'
_exptl_crystal_size_max                0.14
_exptl_crystal_size_mid                0.11
_exptl_crystal_size_min                0.11
_exptl_crystal_size_rad                ?
_exptl_crystal_density_diffrn          3.510
_exptl_crystal_density_meas            ?
_exptl_crystal_density_method         'not measured'
_exptl_crystal_F_000                   1600
_exptl_absorpt_coefficient_mu          1.191
_exptl_absorpt_correction_type         psi-scan
_exptl_absorpt_process_details        '(North, Phillips & Mathews, 1968)'
_exptl_absorpt_correction_T_min        0.855
_exptl_absorpt_correction_T_max        0.877
#------------------------------------------------------------------------------
# EXPERIMENTAL DATA 
_diffrn_ambient_temperature            823.1
_diffrn_radiation_type                'Mo K\a'
_diffrn_radiation_wavelength           0.71069
_diffrn_measurement_device_type       'Rigaku AFC7R'
_diffrn_measurement_method             ω-2θ
_diffrn_reflns_number                  2014
_diffrn_reflns_av_R_equivalents        0.0130
_diffrn_reflns_theta_max               50.00
_diffrn_measured_fraction_theta_max    1.0000
_diffrn_reflns_theta_full              50.00
_diffrn_measured_fraction_theta_full   1.0000
_diffrn_reflns_limit_h_min             0
_diffrn_reflns_limit_h_max             24
_diffrn_reflns_limit_k_min             0
_diffrn_reflns_limit_k_max             24
_diffrn_reflns_limit_l_min             0
_diffrn_reflns_limit_l_max             24
_diffrn_standards_number               3
_diffrn_standards_interval_count       150
_diffrn_standards_decay_%              none
#------------------------------------------------------------------------------
# REFINEMENT DATA 
_refine_special_details
;
?
;
_reflns_number_total                   678
_reflns_number_gt                      254
_reflns_threshold_expression           F>6.0σ(F)
_refine_ls_structure_factor_coef       F
_refine_ls_R_factor_gt                 0.0165
_refine_ls_wR_factor_ref               0.0096
_refine_ls_hydrogen_treatment          ?
_refine_ls_number_reflns               245
_refine_ls_number_parameters           18
_refine_ls_goodness_of_fit_ref         1.961
_refine_ls_weighting_scheme            sigma
_refine_ls_weighting_details           'w = 1/σ²(F)'
_refine_ls_shift/su_max                0.00003
_refine_diff_density_max               0.318
_refine_diff_density_min              -0.323
_refine_ls_extinction_method           
   'isotropic Type I (Becker & Coppens, 1974a and 1974b)'
_refine_ls_extinction_coef             '0.51(16)\\times10^3^'
_refine_ls_abs_structure_details       ?
_refine_ls_abs_structure_Flack         ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
  'Mg' 'Mg2+'  0.0486 0.0363 
;International Tables for Crystallography 
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.3)
;
  'Al' 'Al3+'  0.0645 0.0514 
;International Tables for Crystallography 
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.3)
;
  'Si' 'Si4+'  0.0817 0.0704 
;International Tables for Crystallography 
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.3)
;
  'O' 'O2-'  0.0106 0.0060 
;Tokonami (1965) (Acta Cryst. 19, 486), 
International Tables for Crystallography (1992, Vol. C, Table 4.2.6.8)
;
#------------------------------------------------------------------------------
# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS 
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
 Mg     Mg  0.1250      0.0000      0.2500      0.02292(4) Uani 1.00 d S . .
 Al     Al  0.0000      0.0000      0.0000      0.00932(1) Uani 1.00 d S . .
 Si     Si  0.3750      0.0000      0.2500      0.00804(3) Uani 1.00 d S . .
 O      O  -0.03330(6)  0.04901(6)  0.15374(6)  0.01286(5) Uani 1.00 d . . .

#------------------------------------------------------------------------------
_computing_data_collection    'WinAFC Version 1.03 (Rigaku Corporation, 1999)'
_computing_cell_refinement    'WinAFC Version 1.03 (Rigaku Corporation, 1999)'
_computing_data_reduction
'RADY (Sasaki, 1987)'
_computing_structure_solution
?
_computing_structure_refinement
'RADY (Sasaki, 1987)'
_computing_publication_material
?
_computing_molecular_graphics         'ATOMS for Windows (Dowty, 2000)'
#------------------------------------------------------------------------------
_geom_special_details
;
 ?
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
 Mg O   2.2065(7)   67_555  52_555  no
 Mg O   2.3689(7)   67_555  54_555  no
 Al O   1.8970(7)    4_555  52_555  no
 Si O   1.6314(7)    3_655  52_555  no
 O  O   2.7410(15)  54_555  90_555  no
 O  O   2.8095(15)  54_555  72_555  no
 O  O   2.6438(13)  52_555  54_555  no
 O  O   2.7211(13)  52_555  11_555  no
 O  O   2.4874(14)  52_555  73_555  no
 O  O   2.7481(13)  52_555  17_555  no

#------------------------------------------------------------------------------
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
 O Mg O  68.62(4) 52_555  67_555  73_555  no
 O Mg O  70.49(4) 52_555  67_555  54_555  no
 O Al O  88.35(3) 52_555   4_555  54_555  no
 O Al O  91.65(3) 52_555   4_555  11_555  no
 O Si O  99.34(5) 52_555   3_655  73_555  no
 O Si O 114.76(3) 52_555   3_655  17_555  no

#------------------------------------------------------------------------------
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
 ?   ?   ?   ?   ?   ?


#------------------------------------------------------------------------------
data_pyrope_873.1K
#------------------------------------------------------------------------------
# CHEMICAL DATA 
_chemical_formula_sum                  'Al2 Mg3 O12 Si3'
_chemical_formula_moiety               ?
_chemical_formula_iupac                ?
_chemical_formula_weight               403.13
_chemical_melting_point                ?
#------------------------------------------------------------------------------
# CRYSTAL DATA 
_symmetry_cell_setting                 cubic
_symmetry_space_group_name_H-M        'I a -3 d'
_symmetry_space_group_name_Hall       '-I 4bd 2c 3'
_symmetry_Int_Tables_number            230
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,-y,1/2+z
-x,1/2+y,1/2-z
1/2+x,1/2-y,-z
z,x,y
1/2+z,1/2-x,-y
1/2-z,-x,1/2+y
-z,1/2+x,1/2-y
y,z,x
-y,1/2+z,1/2-x
1/2+y,1/2-z,-x
1/2-y,-z,1/2+x
3/4+y,1/4+x,1/4-z
3/4-y,3/4-x,3/4-z
1/4+y,1/4-x,3/4+z
1/4-y,3/4+x,1/4+z
3/4+x,1/4+z,1/4-y
1/4-x,3/4+z,1/4+y
3/4-x,3/4-z,3/4-y
1/4+x,1/4-z,3/4+y
3/4+z,1/4+y,1/4-x
1/4+z,1/4-y,3/4+x
1/4-z,3/4+y,1/4+x
3/4-z,3/4-y,3/4-x
1/2+x,1/2+y,1/2+z
-x,1/2-y,z
1/2-x,y,-z
x,-y,1/2-z
1/2+z,1/2+x,1/2+y
z,-x,1/2-y
-z,1/2-x,y
1/2-z,x,-y
1/2+y,1/2+z,1/2+x
1/2-y,z,-x
y,-z,1/2-x
-y,1/2-z,x
1/4+y,3/4+x,3/4-z
1/4-y,1/4-x,1/4-z
3/4+y,3/4-x,1/4+z
3/4-y,1/4+x,3/4+z
1/4+x,3/4+z,3/4-y
3/4-x,1/4+z,3/4+y
1/4-x,1/4-z,1/4-y
3/4+x,3/4-z,1/4+y
1/4+z,3/4+y,3/4-x
3/4+z,3/4-y,1/4+x
3/4-z,1/4+y,3/4+x
1/4-z,1/4-y,1/4-x
-x,-y,-z
1/2+x,y,1/2-z
x,1/2-y,1/2+z
1/2-x,1/2+y,z
-z,-x,-y
1/2-z,1/2+x,y
1/2+z,x,1/2-y
z,1/2-x,1/2+y
-y,-z,-x
y,1/2-z,1/2+x
1/2-y,1/2+z,x
1/2+y,z,1/2-x
1/4-y,3/4-x,3/4+z
1/4+y,1/4+x,1/4+z
3/4-y,3/4+x,1/4-z
3/4+y,1/4-x,3/4-z
1/4-x,3/4-z,3/4+y
3/4+x,1/4-z,3/4-y
1/4+x,1/4+z,1/4+y
3/4-x,3/4+z,1/4-y
1/4-z,3/4-y,3/4+x
3/4-z,3/4+y,1/4-x
3/4+z,1/4-y,3/4-x
1/4+z,1/4+y,1/4+x
1/2-x,1/2-y,1/2-z
x,1/2+y,-z
1/2+x,-y,z
-x,y,1/2+z
1/2-z,1/2-x,1/2-y
-z,x,1/2+y
z,1/2+x,-y
1/2+z,-x,y
1/2-y,1/2-z,1/2-x
1/2+y,-z,x
-y,z,1/2+x
y,1/2+z,-x
3/4-y,1/4-x,1/4+z
3/4+y,3/4+x,3/4+z
1/4-y,1/4+x,3/4-z
1/4+y,3/4-x,1/4-z
3/4-x,1/4-z,1/4+y
1/4+x,3/4-z,1/4-y
3/4+x,3/4+z,3/4+y
1/4-x,1/4+z,3/4-y
3/4-z,1/4-y,1/4+x
1/4-z,1/4+y,3/4-x
1/4+z,3/4-y,1/4-x
3/4+z,3/4+y,3/4+x
_cell_length_a                         11.5195(4)
_cell_length_b                         11.5195(4)
_cell_length_c                         11.5195(4)
_cell_angle_alpha                      90.0000
_cell_angle_beta                       90.0000
_cell_angle_gamma                      90.0000
_cell_volume                           1528.63(9)
_cell_formula_units_Z                  8
_cell_measurement_reflns_used          25
_cell_measurement_theta_min            22.0
_cell_measurement_theta_max            25.5
_cell_measurement_temperature          873.1
#------------------------------------------------------------------------------
_exptl_crystal_description            'ellipsoid'
_exptl_crystal_colour                 'colourless'
_exptl_crystal_size_max                0.14
_exptl_crystal_size_mid                0.11
_exptl_crystal_size_min                0.11
_exptl_crystal_size_rad                ?
_exptl_crystal_density_diffrn          3.505
_exptl_crystal_density_meas            ?
_exptl_crystal_density_method         'not measured'
_exptl_crystal_F_000                   1600
_exptl_absorpt_coefficient_mu          1.189
_exptl_absorpt_correction_type         psi-scan
_exptl_absorpt_process_details        '(North, Phillips & Mathews, 1968)'
_exptl_absorpt_correction_T_min        0.855
_exptl_absorpt_correction_T_max        0.877
#------------------------------------------------------------------------------
# EXPERIMENTAL DATA 
_diffrn_ambient_temperature            873.1
_diffrn_radiation_type                'Mo K\a'
_diffrn_radiation_wavelength           0.71069
_diffrn_measurement_device_type       'Rigaku AFC7R'
_diffrn_measurement_method             ω-2θ
_diffrn_reflns_number                  2014
_diffrn_reflns_av_R_equivalents        0.0093
_diffrn_reflns_theta_max               50.00
_diffrn_measured_fraction_theta_max    1.0000
_diffrn_reflns_theta_full              50.00
_diffrn_measured_fraction_theta_full   1.0000
_diffrn_reflns_limit_h_min             0
_diffrn_reflns_limit_h_max             24
_diffrn_reflns_limit_k_min             0
_diffrn_reflns_limit_k_max             24
_diffrn_reflns_limit_l_min             0
_diffrn_reflns_limit_l_max             24
_diffrn_standards_number               3
_diffrn_standards_interval_count       150
_diffrn_standards_decay_%              none
#------------------------------------------------------------------------------
# REFINEMENT DATA 
_refine_special_details
;
?
;
_reflns_number_total                   678
_reflns_number_gt                      254
_reflns_threshold_expression           F>6.0σ(F)
_refine_ls_structure_factor_coef       F
_refine_ls_R_factor_gt                 0.0160
_refine_ls_wR_factor_ref               0.0079
_refine_ls_hydrogen_treatment          ?
_refine_ls_number_reflns               245
_refine_ls_number_parameters           18
_refine_ls_goodness_of_fit_ref         1.603
_refine_ls_weighting_scheme            sigma
_refine_ls_weighting_details           'w = 1/σ²(F)'
_refine_ls_shift/su_max                0.00009
_refine_diff_density_max               0.188
_refine_diff_density_min              -0.286
_refine_ls_extinction_method           
   'isotropic Type I (Becker & Coppens, 1974a and 1974b)'
_refine_ls_extinction_coef             '0.62(14)\\times10^3^'
_refine_ls_abs_structure_details       ?
_refine_ls_abs_structure_Flack         ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
  'Mg' 'Mg2+'  0.0486 0.0363 
;International Tables for Crystallography 
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.3)
;
  'Al' 'Al3+'  0.0645 0.0514 
;International Tables for Crystallography 
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.3)
;
  'Si' 'Si4+'  0.0817 0.0704 
;International Tables for Crystallography 
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.3)
;
  'O' 'O2-'  0.0106 0.0060 
;Tokonami (1965) (Acta Cryst. 19, 486), 
International Tables for Crystallography (1992, Vol. C, Table 4.2.6.8)
;
#------------------------------------------------------------------------------
# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS 
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
 Mg     Mg  0.1250      0.0000      0.2500      0.02419(4) Uani 1.00 d S . .
 Al     Al  0.0000      0.0000      0.0000      0.00990(1) Uani 1.00 d S . .
 Si     Si  0.3750      0.0000      0.2500      0.00878(1) Uani 1.00 d S . .
 O      O  -0.03325(5)  0.04934(5)  0.15359(5)  0.01371(4) Uani 1.00 d . . .

#------------------------------------------------------------------------------
_computing_data_collection    'WinAFC Version 1.03 (Rigaku Corporation, 1999)'
_computing_cell_refinement    'WinAFC Version 1.03 (Rigaku Corporation, 1999)'
_computing_data_reduction
'RADY (Sasaki, 1987)'
_computing_structure_solution
?
_computing_structure_refinement
'RADY (Sasaki, 1987)'
_computing_publication_material
?
_computing_molecular_graphics         'ATOMS for Windows (Dowty, 2000)'
#------------------------------------------------------------------------------
_geom_special_details
;
 ?
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
 Mg O   2.2090(6)   67_555  52_555  no
 Mg O   2.3661(6)   67_555  54_555  no
 Al O   1.8974(6)    4_555  52_555  no
 Si O   1.6351(6)    3_655  52_555  no
 O  O   2.7387(12)  54_555  90_555  no
 O  O   2.8057(12)  54_555  72_555  no
 O  O   2.6419(10)  52_555  54_555  no
 O  O   2.7241(11)  52_555  11_555  no
 O  O   2.4952(12)  52_555  73_555  no
 O  O   2.7534(11)  52_555  17_555  no

#------------------------------------------------------------------------------
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
 O Mg O  68.77(3) 52_555  67_555  73_555  no
 O Mg O  70.45(3) 52_555  67_555  54_555  no
 O Al O  88.24(3) 52_555   4_555  54_555  no
 O Al O  91.76(3) 52_555   4_555  11_555  no
 O Si O  99.46(4) 52_555   3_655  73_555  no
 O Si O 114.70(2) 52_555   3_655  17_555  no

#------------------------------------------------------------------------------
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
 ?   ?   ?   ?   ?   ?


#------------------------------------------------------------------------------
data_pyrope_922.9K
#------------------------------------------------------------------------------
# CHEMICAL DATA 
_chemical_formula_sum                  'Al2 Mg3 O12 Si3'
_chemical_formula_moiety               ?
_chemical_formula_iupac                ?
_chemical_formula_weight               403.13
_chemical_melting_point                ?
#------------------------------------------------------------------------------
# CRYSTAL DATA 
_symmetry_cell_setting                 cubic
_symmetry_space_group_name_H-M        'I a -3 d'
_symmetry_space_group_name_Hall       '-I 4bd 2c 3'
_symmetry_Int_Tables_number            230
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,-y,1/2+z
-x,1/2+y,1/2-z
1/2+x,1/2-y,-z
z,x,y
1/2+z,1/2-x,-y
1/2-z,-x,1/2+y
-z,1/2+x,1/2-y
y,z,x
-y,1/2+z,1/2-x
1/2+y,1/2-z,-x
1/2-y,-z,1/2+x
3/4+y,1/4+x,1/4-z
3/4-y,3/4-x,3/4-z
1/4+y,1/4-x,3/4+z
1/4-y,3/4+x,1/4+z
3/4+x,1/4+z,1/4-y
1/4-x,3/4+z,1/4+y
3/4-x,3/4-z,3/4-y
1/4+x,1/4-z,3/4+y
3/4+z,1/4+y,1/4-x
1/4+z,1/4-y,3/4+x
1/4-z,3/4+y,1/4+x
3/4-z,3/4-y,3/4-x
1/2+x,1/2+y,1/2+z
-x,1/2-y,z
1/2-x,y,-z
x,-y,1/2-z
1/2+z,1/2+x,1/2+y
z,-x,1/2-y
-z,1/2-x,y
1/2-z,x,-y
1/2+y,1/2+z,1/2+x
1/2-y,z,-x
y,-z,1/2-x
-y,1/2-z,x
1/4+y,3/4+x,3/4-z
1/4-y,1/4-x,1/4-z
3/4+y,3/4-x,1/4+z
3/4-y,1/4+x,3/4+z
1/4+x,3/4+z,3/4-y
3/4-x,1/4+z,3/4+y
1/4-x,1/4-z,1/4-y
3/4+x,3/4-z,1/4+y
1/4+z,3/4+y,3/4-x
3/4+z,3/4-y,1/4+x
3/4-z,1/4+y,3/4+x
1/4-z,1/4-y,1/4-x
-x,-y,-z
1/2+x,y,1/2-z
x,1/2-y,1/2+z
1/2-x,1/2+y,z
-z,-x,-y
1/2-z,1/2+x,y
1/2+z,x,1/2-y
z,1/2-x,1/2+y
-y,-z,-x
y,1/2-z,1/2+x
1/2-y,1/2+z,x
1/2+y,z,1/2-x
1/4-y,3/4-x,3/4+z
1/4+y,1/4+x,1/4+z
3/4-y,3/4+x,1/4-z
3/4+y,1/4-x,3/4-z
1/4-x,3/4-z,3/4+y
3/4+x,1/4-z,3/4-y
1/4+x,1/4+z,1/4+y
3/4-x,3/4+z,1/4-y
1/4-z,3/4-y,3/4+x
3/4-z,3/4+y,1/4-x
3/4+z,1/4-y,3/4-x
1/4+z,1/4+y,1/4+x
1/2-x,1/2-y,1/2-z
x,1/2+y,-z
1/2+x,-y,z
-x,y,1/2+z
1/2-z,1/2-x,1/2-y
-z,x,1/2+y
z,1/2+x,-y
1/2+z,-x,y
1/2-y,1/2-z,1/2-x
1/2+y,-z,x
-y,z,1/2+x
y,1/2+z,-x
3/4-y,1/4-x,1/4+z
3/4+y,3/4+x,3/4+z
1/4-y,1/4+x,3/4-z
1/4+y,3/4-x,1/4-z
3/4-x,1/4-z,1/4+y
1/4+x,3/4-z,1/4-y
3/4+x,3/4+z,3/4+y
1/4-x,1/4+z,3/4-y
3/4-z,1/4-y,1/4+x
1/4-z,1/4+y,3/4-x
1/4+z,3/4-y,1/4-x
3/4+z,3/4+y,3/4+x
_cell_length_a                         11.5244(6)
_cell_length_b                         11.5244(6)
_cell_length_c                         11.5244(6)
_cell_angle_alpha                      90.0000
_cell_angle_beta                       90.0000
_cell_angle_gamma                      90.0000
_cell_volume                           1530.56(14)
_cell_formula_units_Z                  8
_cell_measurement_reflns_used          25
_cell_measurement_theta_min            22.0
_cell_measurement_theta_max            25.5
_cell_measurement_temperature          922.9
#------------------------------------------------------------------------------
_exptl_crystal_description            'ellipsoid'
_exptl_crystal_colour                 'colourless'
_exptl_crystal_size_max                0.14
_exptl_crystal_size_mid                0.11
_exptl_crystal_size_min                0.11
_exptl_crystal_size_rad                ?
_exptl_crystal_density_diffrn          3.500
_exptl_crystal_density_meas            ?
_exptl_crystal_density_method         'not measured'
_exptl_crystal_F_000                   1600
_exptl_absorpt_coefficient_mu          1.187
_exptl_absorpt_correction_type         psi-scan
_exptl_absorpt_process_details        '(North, Phillips & Mathews, 1968)'
_exptl_absorpt_correction_T_min        0.855
_exptl_absorpt_correction_T_max        0.878
#------------------------------------------------------------------------------
# EXPERIMENTAL DATA 
_diffrn_ambient_temperature            922.9
_diffrn_radiation_type                'Mo K\a'
_diffrn_radiation_wavelength           0.71069
_diffrn_measurement_device_type       'Rigaku AFC7R'
_diffrn_measurement_method             ω-2θ
_diffrn_reflns_number                  2014
_diffrn_reflns_av_R_equivalents        0.0086
_diffrn_reflns_theta_max               50.00
_diffrn_measured_fraction_theta_max    1.0000
_diffrn_reflns_theta_full              50.00
_diffrn_measured_fraction_theta_full   1.0000
_diffrn_reflns_limit_h_min             0
_diffrn_reflns_limit_h_max             24
_diffrn_reflns_limit_k_min             0
_diffrn_reflns_limit_k_max             24
_diffrn_reflns_limit_l_min             0
_diffrn_reflns_limit_l_max             24
_diffrn_standards_number               3
_diffrn_standards_interval_count       150
_diffrn_standards_decay_%              none
#------------------------------------------------------------------------------
# REFINEMENT DATA 
_refine_special_details
;
?
;
_reflns_number_total                   678
_reflns_number_gt                      240
_reflns_threshold_expression           F>6.0σ(F)
_refine_ls_structure_factor_coef       F
_refine_ls_R_factor_gt                 0.0148
_refine_ls_wR_factor_ref               0.0071
_refine_ls_hydrogen_treatment          ?
_refine_ls_number_reflns               231
_refine_ls_number_parameters           18
_refine_ls_goodness_of_fit_ref         1.455
_refine_ls_weighting_scheme            sigma
_refine_ls_weighting_details           'w = 1/σ²(F)'
_refine_ls_shift/su_max                0.00020
_refine_diff_density_max               0.209
_refine_diff_density_min              -0.324
_refine_ls_extinction_method           
   'isotropic Type I (Becker & Coppens, 1974a and 1974b)'
_refine_ls_extinction_coef             '0.61(13)\\times10^3^'
_refine_ls_abs_structure_details       ?
_refine_ls_abs_structure_Flack         ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
  'Mg' 'Mg2+'  0.0486 0.0363 
;International Tables for Crystallography 
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.3)
;
  'Al' 'Al3+'  0.0645 0.0514 
;International Tables for Crystallography 
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.3)
;
  'Si' 'Si4+'  0.0817 0.0704 
;International Tables for Crystallography 
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.3)
;
  'O' 'O2-'  0.0106 0.0060 
;Tokonami (1965) (Acta Cryst. 19, 486), 
International Tables for Crystallography (1992, Vol. C, Table 4.2.6.8)
;
#------------------------------------------------------------------------------
# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS 
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
 Mg     Mg  0.1250      0.0000      0.2500      0.02518(3) Uani 1.00 d S . .
 Al     Al  0.0000      0.0000      0.0000      0.01042(1) Uani 1.00 d S . .
 Si     Si  0.3750      0.0000      0.2500      0.00940(1) Uani 1.00 d S . .
 O      O  -0.03328(5)  0.04926(5)  0.15366(5)  0.01437(4) Uani 1.00 d . . .

#------------------------------------------------------------------------------
_computing_data_collection    'WinAFC Version 1.03 (Rigaku Corporation, 1999)'
_computing_cell_refinement    'WinAFC Version 1.03 (Rigaku Corporation, 1999)'
_computing_data_reduction
'RADY (Sasaki, 1987)'
_computing_structure_solution
?
_computing_structure_refinement
'RADY (Sasaki, 1987)'
_computing_publication_material
?
_computing_molecular_graphics         'ATOMS for Windows (Dowty, 2000)'
#------------------------------------------------------------------------------
_geom_special_details
;
 ?
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
 Mg O   2.2096(6)   67_555  52_555  no
 Mg O   2.3682(6)   67_555  54_555  no
 Al O   1.8987(6)    4_555  52_555  no
 Si O   1.6347(6)    3_655  52_555  no
 O  O   2.7407(11)  54_555  90_555  no
 O  O   2.8081(11)  54_555  72_555  no
 O  O   2.6446(10)  52_555  54_555  no
 O  O   2.7252(10)  52_555  11_555  no
 O  O   2.4940(11)  52_555  73_555  no
 O  O   2.7530(10)  52_555  17_555  no

#------------------------------------------------------------------------------
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
 O Mg O  68.71(3) 52_555  67_555  73_555  no
 O Mg O  70.48(3) 52_555  67_555  54_555  no
 O Al O  88.28(2) 52_555   4_555  54_555  no
 O Al O  91.72(2) 52_555   4_555  11_555  no
 O Si O  99.43(4) 52_555   3_655  73_555  no
 O Si O 114.71(2) 52_555   3_655  17_555  no

#------------------------------------------------------------------------------
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
 ?   ?   ?   ?   ?   ?


#------------------------------------------------------------------------------
data_pyrope_972.9K
#------------------------------------------------------------------------------
# CHEMICAL DATA 
_chemical_formula_sum                  'Al2 Mg3 O12 Si3'
_chemical_formula_moiety               ?
_chemical_formula_iupac                ?
_chemical_formula_weight               403.13
_chemical_melting_point                ?
#------------------------------------------------------------------------------
# CRYSTAL DATA 
_symmetry_cell_setting                 cubic
_symmetry_space_group_name_H-M        'I a -3 d'
_symmetry_space_group_name_Hall       '-I 4bd 2c 3'
_symmetry_Int_Tables_number            230
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,-y,1/2+z
-x,1/2+y,1/2-z
1/2+x,1/2-y,-z
z,x,y
1/2+z,1/2-x,-y
1/2-z,-x,1/2+y
-z,1/2+x,1/2-y
y,z,x
-y,1/2+z,1/2-x
1/2+y,1/2-z,-x
1/2-y,-z,1/2+x
3/4+y,1/4+x,1/4-z
3/4-y,3/4-x,3/4-z
1/4+y,1/4-x,3/4+z
1/4-y,3/4+x,1/4+z
3/4+x,1/4+z,1/4-y
1/4-x,3/4+z,1/4+y
3/4-x,3/4-z,3/4-y
1/4+x,1/4-z,3/4+y
3/4+z,1/4+y,1/4-x
1/4+z,1/4-y,3/4+x
1/4-z,3/4+y,1/4+x
3/4-z,3/4-y,3/4-x
1/2+x,1/2+y,1/2+z
-x,1/2-y,z
1/2-x,y,-z
x,-y,1/2-z
1/2+z,1/2+x,1/2+y
z,-x,1/2-y
-z,1/2-x,y
1/2-z,x,-y
1/2+y,1/2+z,1/2+x
1/2-y,z,-x
y,-z,1/2-x
-y,1/2-z,x
1/4+y,3/4+x,3/4-z
1/4-y,1/4-x,1/4-z
3/4+y,3/4-x,1/4+z
3/4-y,1/4+x,3/4+z
1/4+x,3/4+z,3/4-y
3/4-x,1/4+z,3/4+y
1/4-x,1/4-z,1/4-y
3/4+x,3/4-z,1/4+y
1/4+z,3/4+y,3/4-x
3/4+z,3/4-y,1/4+x
3/4-z,1/4+y,3/4+x
1/4-z,1/4-y,1/4-x
-x,-y,-z
1/2+x,y,1/2-z
x,1/2-y,1/2+z
1/2-x,1/2+y,z
-z,-x,-y
1/2-z,1/2+x,y
1/2+z,x,1/2-y
z,1/2-x,1/2+y
-y,-z,-x
y,1/2-z,1/2+x
1/2-y,1/2+z,x
1/2+y,z,1/2-x
1/4-y,3/4-x,3/4+z
1/4+y,1/4+x,1/4+z
3/4-y,3/4+x,1/4-z
3/4+y,1/4-x,3/4-z
1/4-x,3/4-z,3/4+y
3/4+x,1/4-z,3/4-y
1/4+x,1/4+z,1/4+y
3/4-x,3/4+z,1/4-y
1/4-z,3/4-y,3/4+x
3/4-z,3/4+y,1/4-x
3/4+z,1/4-y,3/4-x
1/4+z,1/4+y,1/4+x
1/2-x,1/2-y,1/2-z
x,1/2+y,-z
1/2+x,-y,z
-x,y,1/2+z
1/2-z,1/2-x,1/2-y
-z,x,1/2+y
z,1/2+x,-y
1/2+z,-x,y
1/2-y,1/2-z,1/2-x
1/2+y,-z,x
-y,z,1/2+x
y,1/2+z,-x
3/4-y,1/4-x,1/4+z
3/4+y,3/4+x,3/4+z
1/4-y,1/4+x,3/4-z
1/4+y,3/4-x,1/4-z
3/4-x,1/4-z,1/4+y
1/4+x,3/4-z,1/4-y
3/4+x,3/4+z,3/4+y
1/4-x,1/4+z,3/4-y
3/4-z,1/4-y,1/4+x
1/4-z,1/4+y,3/4-x
1/4+z,3/4-y,1/4-x
3/4+z,3/4+y,3/4+x
_cell_length_a                         11.5291(5)
_cell_length_b                         11.5291(5)
_cell_length_c                         11.5291(5)
_cell_angle_alpha                      90.0000
_cell_angle_beta                       90.0000
_cell_angle_gamma                      90.0000
_cell_volume                           1532.44(12)
_cell_formula_units_Z                  8
_cell_measurement_reflns_used          25
_cell_measurement_theta_min            22.0
_cell_measurement_theta_max            25.5
_cell_measurement_temperature          972.9
#------------------------------------------------------------------------------
_exptl_crystal_description            'ellipsoid'
_exptl_crystal_colour                 'colourless'
_exptl_crystal_size_max                0.14
_exptl_crystal_size_mid                0.11
_exptl_crystal_size_min                0.11
_exptl_crystal_size_rad                ?
_exptl_crystal_density_diffrn          3.496
_exptl_crystal_density_meas            ?
_exptl_crystal_density_method         'not measured'
_exptl_crystal_F_000                   1600
_exptl_absorpt_coefficient_mu          1.186
_exptl_absorpt_correction_type         psi-scan
_exptl_absorpt_process_details        '(North, Phillips & Mathews, 1968)'
_exptl_absorpt_correction_T_min        0.855
_exptl_absorpt_correction_T_max        0.878
#------------------------------------------------------------------------------
# EXPERIMENTAL DATA 
_diffrn_ambient_temperature            972.9
_diffrn_radiation_type                'Mo K\a'
_diffrn_radiation_wavelength           0.71069
_diffrn_measurement_device_type       'Rigaku AFC7R'
_diffrn_measurement_method             ω-2θ
_diffrn_reflns_number                  2023
_diffrn_reflns_av_R_equivalents        0.0102
_diffrn_reflns_theta_max               50.00
_diffrn_measured_fraction_theta_max    1.0000
_diffrn_reflns_theta_full              50.00
_diffrn_measured_fraction_theta_full   1.0000
_diffrn_reflns_limit_h_min             0
_diffrn_reflns_limit_h_max             24
_diffrn_reflns_limit_k_min             0
_diffrn_reflns_limit_k_max             24
_diffrn_reflns_limit_l_min             0
_diffrn_reflns_limit_l_max             24
_diffrn_standards_number               3
_diffrn_standards_interval_count       150
_diffrn_standards_decay_%              none
#------------------------------------------------------------------------------
# REFINEMENT DATA 
_refine_special_details
;
?
;
_reflns_number_total                   678
_reflns_number_gt                      220
_reflns_threshold_expression           F>6.0σ(F)
_refine_ls_structure_factor_coef       F
_refine_ls_R_factor_gt                 0.0173
_refine_ls_wR_factor_ref               0.0088
_refine_ls_hydrogen_treatment          ?
_refine_ls_number_reflns               211
_refine_ls_number_parameters           18
_refine_ls_goodness_of_fit_ref         1.835
_refine_ls_weighting_scheme            sigma
_refine_ls_weighting_details           'w = 1/σ²(F)'
_refine_ls_shift/su_max                0.00005
_refine_diff_density_max               0.250
_refine_diff_density_min              -0.604
_refine_ls_extinction_method           
   'isotropic Type I (Becker & Coppens, 1974a and 1974b)'
_refine_ls_extinction_coef             '0.54(17)\\times10^3^'
_refine_ls_abs_structure_details       ?
_refine_ls_abs_structure_Flack         ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
  'Mg' 'Mg2+'  0.0486 0.0363 
;International Tables for Crystallography 
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.3)
;
  'Al' 'Al3+'  0.0645 0.0514 
;International Tables for Crystallography 
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.3)
;
  'Si' 'Si4+'  0.0817 0.0704 
;International Tables for Crystallography 
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.3)
;
  'O' 'O2-'  0.0106 0.0060 
;Tokonami (1965) (Acta Cryst. 19, 486), 
International Tables for Crystallography (1992, Vol. C, Table 4.2.6.8)
;
#------------------------------------------------------------------------------
# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS 
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
 Mg     Mg  0.1250      0.0000      0.2500      0.02627(4) Uani 1.00 d S . .
 Al     Al  0.0000      0.0000      0.0000      0.01077(1) Uani 1.00 d S . .
 Si     Si  0.3750      0.0000      0.2500      0.00985(3) Uani 1.00 d S . .
 O      O  -0.03323(7)  0.04926(7)  0.15366(6)  0.01498(5) Uani 1.00 d . . .

#------------------------------------------------------------------------------
_computing_data_collection    'WinAFC Version 1.03 (Rigaku Corporation, 1999)'
_computing_cell_refinement    'WinAFC Version 1.03 (Rigaku Corporation, 1999)'
_computing_data_reduction
'RADY (Sasaki, 1987)'
_computing_structure_solution
?
_computing_structure_refinement
'RADY (Sasaki, 1987)'
_computing_publication_material
?
_computing_molecular_graphics         'ATOMS for Windows (Dowty, 2000)'
#------------------------------------------------------------------------------
_geom_special_details
;
 ?
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
 Mg O   2.2100(8)   67_555  52_555  no
 Mg O   2.3690(8)   67_555  54_555  no
 Al O   1.8994(7)    4_555  52_555  no
 Si O   1.6357(8)    3_655  52_555  no
 O  O   2.7411(15)  54_555  90_555  no
 O  O   2.8100(15)  54_555  72_555  no
 O  O   2.6450(13)  52_555  54_555  no
 O  O   2.7267(13)  52_555  11_555  no
 O  O   2.4950(15)  52_555  73_555  no
 O  O   2.7550(14)  52_555  17_555  no

#------------------------------------------------------------------------------
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
 O Mg O  68.73(4) 52_555  67_555  73_555  no
 O Mg O  70.47(4) 52_555  67_555  54_555  no
 O Al O  88.26(3) 52_555   4_555  54_555  no
 O Al O  91.74(3) 52_555   4_555  11_555  no
 O Si O  99.40(5) 52_555   3_655  73_555  no
 O Si O 114.73(3) 52_555   3_655  17_555  no

#------------------------------------------------------------------------------
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
 ?   ?   ?   ?   ?   ?


#------------------------------------------------------------------------------



