data_Benitoit 5.3GPa
#=======================================================================
data_global
#=======================================================================

_audit_creation_method                   'Jana2006 Version : 24/05/2011'


# 1. PROCESSING SUMMARY (IUCr Office Use Only)

_journal_date_recd_electronic            ?
_journal_date_to_coeditor                ?
_journal_date_from_coeditor              ?
_journal_date_accepted                   ?
_journal_date_printers_first             ?
_journal_date_printers_final             ?
_journal_date_proofs_out                 ?
_journal_date_proofs_in                  ?
_journal_coeditor_name                   ?
_journal_coeditor_code                   ?
_journal_coeditor_notes
; ?
;
_journal_techeditor_code                 ?
_journal_paper_category                  ?
_journal_techeditor_notes
; ?
;
_journal_coden_ASTM                      ?
_journal_name_full                       'American Mineralogist'
_journal_year                            ?
_journal_volume                          ?
_journal_issue                           ?
_journal_page_first                      ?
_journal_page_last                       ?
_journal_suppl_publ_number               ?
_journal_suppl_publ_pages                ?

#=======================================================================

# 2. SUBMISSION DETAILS

_publ_contact_author_name                ?
_publ_contact_author_address
; ?
;
_publ_contact_author_email               ?
_publ_contact_author_fax                 ?
_publ_contact_author_phone               ?

_publ_requested_journal                  'American Mineralogist'
_publ_requested_category                 ?

_publ_contact_letter
; ?
;

#=======================================================================

# 3. TITLE AND AUTHOR LIST

_publ_section_title
;
Title Second order P\=6c2-P3c1 transition and structural crystallography of
the cyclosilicate benitoite, BaTiSi~3~O~9~, at high pressure
;

_publ_section_title_footnote
.
loop_
_publ_author_name
_publ_author_address
_publ_author_footnote
_publ_author_email
'Hejny, Clivia'
;
Mineralogie und Petrographie
Universitaet Innsbruck
Austria
;
;
? # footnote
;
;
clivia.hejny@uibk.ac.at
;
'Miletich, Ronald'
;
Institut fuer Mineralogie und Kristallographie
Universitaet Wien
Austria
;
.
;
ronald.miletich-pawliczek@univie.ac.at
;
'Jasser, Andreas'
;
Institut fuer Geowissenschaften
Universitaet Heidelberg
Germany
;
.
.
'Leydet, Lionel'
;
Institut fuer Geowissenschaften
Universitaet Heidelberg
Germany
;
.
.
'Schouwink, Pascal'
;
Laboratoire de cristallographie
l'Universi de Genve
Switzerland
;
.
.
'Crichton, Wilson'
;
European Synchrotron Radiation Facility, ESRF
Grenoble
France
;
.
.
'Kahlenberg, Volker'
;
Mineralogie und Petrographie
Universitaet Innsbruck
Austria
;

#=======================================================================

# 4. TEXT

_publ_section_synopsis
; ?
;
_publ_section_abstract
; ?
;
_publ_section_comment
; ?
;
_publ_section_introduction
; ?
;
_publ_section_experimental
; ?
;
_publ_section_exptl_prep
; ?
;
_publ_section_exptl_refinement
; ?
;
_publ_section_exptl_solution
; ?
;
_publ_section_discussion
; ?
;
_publ_section_acknowledgements
; ?
;
_publ_section_references
;
Petricek, V., Dusek, M. & Palatinus L. (2006). Jana2006.
Structure Determination Software Programs.
Institute of Physics, Praha, Czech Republic.

Palatinus L. & Chapuis G. (2007). J. Appl. Cryst. 40, 786-790.

# enable this reference if Diamond ver. 2 was used for visualization
#Brandenburg, K. (1999). DIAMOND. Version. 2.1c.
#Crystal Impact GbR, Bonn, Germany.

# enable this reference if Diamond ver. 3 was used for visualization
#Brandenburg, K. & Putz, H. (2005). DIAMOND Version 3.
#Crystal Impact GbR, Postfach 1251, D-53002 Bonn, Germany.

# enable this reference if SIR97 was used for solving of the structure
#Altomare, A., Burla, M. C., Camalli, M., Cascarano, G., Giacovazzo, C.,
#Guagliardi, A., Moliterni, A. G. G., Polidori, G., Spagna, R. (1997).
#SIR97. A Package for Crystal Structure Solution by Direct Methods
#and Refinement, Bari, Rome, Italy.

# use this reference if SIR2002 was used for solving of the structure
#Burla, M.C., Camalli, M., Carrozzini, B., Cascarano, G., Giacovazzo, C.,
#Polidori, G., Spagna, R.
#SIR2002: the program, J. Appl. Cryst, (2003). 36, 1103

# enable this reference if bond valences were calculated
#Brown, I. D. (1996). J. Appl. Cryst. 29, 479-480.

# enable this reference if Xshape wase used for crystal shape refinement
#Stoe & Cie (1998). X-SHAPE. Stoe & Cie, Darmstadt, Germany.


# enable this reference if Flack coefficient was refined
#Flack, H. D. (1983). Acta Cryst. A39, 876-881.
;
_publ_section_figure_captions
; ?
;
_publ_section_table_legends
; ?
;

#=======================================================================
data_I
#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic
; ?
;
_chemical_name_common                    ?
_chemical_formula_moiety                 ?
_chemical_formula_structural             ?
_chemical_formula_analytical             ?
_chemical_formula_iupac                  ?
_chemical_formula_sum                    'Ba1 O9 Si3 Ti1'
_chemical_formula_weight                 413.5
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?

#=======================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting                   trigonal
_symmetry_space_group_name_H-M           'P 3 1 c'
_symmetry_space_group_name_Hall          'P 3;-2c'
_symmetry_Int_Tables_number              159
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
 1   x,y,z
 2   -y,x-y,z
 3   -x+y,-x,z
 4   y,x,z+1/2
 5   x-y,-y,z+1/2
 6   -x,-x+y,z+1/2
_cell_length_a                           11.3177(10)
_cell_length_b                           11.3177(10)
_cell_length_c                           9.6293(10)
_cell_angle_alpha                        90
_cell_angle_beta                         90
_cell_angle_gamma                        120
_cell_volume                             1068.17(17)

loop_
 _jana_cell_twin_matrix_id
 _jana_cell_twin_volume_fraction
 _jana_cell_twin_matrix_1_1
 _jana_cell_twin_matrix_1_2
 _jana_cell_twin_matrix_1_3
 _jana_cell_twin_matrix_2_1
 _jana_cell_twin_matrix_2_2
 _jana_cell_twin_matrix_2_3
 _jana_cell_twin_matrix_3_1
 _jana_cell_twin_matrix_3_2
 _jana_cell_twin_matrix_3_3
 ? ? ? ? ? ? ? ? ? ? ?
_cell_formula_units_Z                    6

_cell_measurement_reflns_used            ?
_cell_measurement_theta_min              ?
_cell_measurement_theta_max              ?
_cell_measurement_temperature            293
_cell_measurement_pressure               5300000
_cell_special_details
; ?
;

_exptl_crystal_density_diffrn            3.8553
_exptl_crystal_density_meas              ?
_exptl_crystal_density_method            ?
_exptl_crystal_F_000                     1152

_exptl_absorpt_coefficient_mu            7.152
_exptl_crystal_description               ?
_exptl_crystal_size_max                  ?
_exptl_crystal_size_mid                  ?
_exptl_crystal_size_min                  ?
_exptl_crystal_size_rad                  ?
_exptl_crystal_colour                    ?
_exptl_absorpt_correction_type           ?
_exptl_absorpt_process_details           ?
_exptl_absorpt_correction_T_min          ?
_exptl_absorpt_correction_T_max          ?

#=======================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details                   ?

_diffrn_ambient_temperature              293
_cell_measurement_pressure               5300000
_diffrn_source                           ?
_diffrn_source_power                     ?
_diffrn_source_voltage                   ?
_diffrn_source_current                   ?
_diffrn_radiation_type                   'Mo K\a'
_diffrn_radiation_source                 'X-ray tube'
_diffrn_radiation_wavelength             0.71069
_diffrn_radiation_monochromator          ?
_diffrn_measurement_device               ?
_diffrn_measurement_device_type          ?
_diffrn_detector                         ?
_diffrn_detector_area_resol_mean         ?
_diffrn_measurement_method               ?
_diffrn_measurement_specimen_support     ?

_diffrn_reflns_number                    686
_diffrn_reflns_theta_min                 2.08
_diffrn_reflns_theta_max                 28.02
_diffrn_reflns_theta_full                12.79
_diffrn_measured_fraction_theta_max      0.78
_diffrn_measured_fraction_theta_full     0.95
_diffrn_reflns_av_R_equivalents          ?
_diffrn_reflns_av_sigmaI/netI            0.0915
_diffrn_reflns_limit_h_min               1
_diffrn_reflns_limit_h_max               12
_diffrn_reflns_limit_k_min               0
_diffrn_reflns_limit_k_max               7
_diffrn_reflns_limit_l_min               -10
_diffrn_reflns_limit_l_max               10
_diffrn_reflns_reduction_process         ?

_diffrn_standards_number                 ?
_diffrn_standards_interval_count         ?
_diffrn_standards_interval_time          ?
_diffrn_standards_decay_%                ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
  ? ? ?

#=======================================================================

# 8. REFINEMENT DATA

_refine_special_details
; ?
;

_reflns_number_total                     686
_reflns_number_gt                        376
_reflns_threshold_expression             'I>3\s(I)'

_refine_ls_structure_factor_coef         F
_refine_ls_R_factor_gt                   0.0418
_refine_ls_wR_factor_gt                  0.0488
_refine_ls_R_factor_all                  0.0621
_refine_ls_wR_factor_ref                 0.0563
_refine_ls_goodness_of_fit_ref           0.87
_refine_ls_goodness_of_fit_gt            1.05
_refine_ls_restrained_S_gt               ?
_refine_ls_restrained_S_all              ?
_refine_ls_number_reflns                 686
_refine_ls_number_parameters             55
_refine_ls_number_restraints             0
_refine_ls_number_constraints            0
_refine_ls_weighting_scheme              sigma
_refine_ls_weighting_details             'w=1/(\s^2^(F)+0.0001F^2^)'
_refine_ls_hydrogen_treatment            ?
_refine_ls_shift/su_max                  0.0435
_refine_ls_shift/su_mean                 0.0090
_refine_diff_density_max                 0.91
_refine_diff_density_min                 -1.17
_refine_ls_extinction_method             'none'
_refine_ls_extinction_coef               ?
_refine_ls_abs_structure_details         ?
_refine_ls_abs_structure_Flack           ?
_refine_ls_abs_structure_Rogers          ?

loop_
 _atom_type_symbol
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 Ba -0.3244  2.2819
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
 O   0.0106  0.0060
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
 Si  0.0817  0.0704
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
 Ti  0.2776  0.4457
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

_computing_data_collection               ?
_computing_cell_refinement               ?
_computing_data_reduction                ?
_computing_structure_solution            ?
_computing_structure_refinement          ?
_computing_molecular_graphics            ?
_computing_publication_material          ?

#=======================================================================

# 9. 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_adp_type
 _atom_site_U_iso_or_equiv
 _atom_site_symmetry_multiplicity
 _atom_site_occupancy
 _atom_site_calc_flag
 _atom_site_refinement_flags
 _atom_site_disorder_assembly
 _atom_site_disorder_group
  Ba1 Ba 0 0 0 Uiso 0.0043(6) 2 1 d . . .
  Ba2 Ba 0.666667 0.333333 0.0370(3) Uiso 0.0094(6) 2 1 d . . .
  Ba3 Ba 0.333333 0.666667 0.0375(3) Uiso 0.0092(6) 2 1 d . . .
  Ti Ti 0.3332(3) 0.9993(3) 0.0265(5) Uiso 0.0040(9) 6 1 d . . .
  Si1 Si 0.7167(5) 0.8803(5) 0.2673(7) Uiso 0.0052(11) 6 1 d . . .
  Si3 Si 0.4980(5) 0.9501(5) 0.2805(7) Uiso 0.0013(10) 6 1 d . . .
  Si2 Si 0.1713(5) 0.7885(5) 0.7783(7) Uiso 0.0006(9) 6 1 d . . .
  O12 O 0.6213(13) 0.1059(13) 0.2736(15) Uiso 0.011(3) 6 1 d . . .
  O13 O 0.5594(11) 0.8473(12) 0.2660(14) Uiso 0.003(3) 6 1 d . . .
  O23 O 0.3969(11) 0.9099(11) 0.1456(13) Uiso 0.0035 6 1 d . . .
  O22 O 0.4097(12) 0.1584(11) 0.1370(14) Uiso 0.004(3) 6 1 d . . .
  O21 O 0.7601(12) 0.8404(12) 0.1253(13) Uiso 0.007(3) 6 1 d . . .
  O21m O 0.8198(12) 0.7478(12) 0.9018(13) Uiso 0.004(3) 6 1 d . . .
  O23m O 0.5037(11) 0.0875(11) 0.9240(12) Uiso 0.0023 6 1 d . . .
  O22m O 0.2592(13) 0.8346(13) 0.9175(14) Uiso 0.011(3) 6 1 d . . .
  O11 O 0.0428(12) 0.8168(12) 0.7847(14) Uiso 0.0035 6 1 d . . .

loop_
 _atom_site_aniso_label
 _atom_site_aniso_type_symbol
 _atom_site_aniso_U_11
 _atom_site_aniso_U_22
 _atom_site_aniso_U_33
 _atom_site_aniso_U_12
 _atom_site_aniso_U_13
 _atom_site_aniso_U_23
 ? ? ? ? ? ? ? ?


#=======================================================================

# 10. MOLECULAR GEOMETRY


loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_site_symmetry_1
 _geom_bond_site_symmetry_2
 _geom_bond_distance
 _geom_bond_publ_flag
  Ba1 O21 . 1_445 2.681(11) ?
  Ba1 O21 . 2_655 2.681(19) ?
  Ba1 O21 . 3_565 2.681(14) ?
  Ba1 O21m . 1_444 2.716(10) ?
  Ba1 O21m . 2_654 2.716(13) ?
  Ba1 O21m . 3_564 2.716(18) ?
  Ba2 O22 . . 2.747(11) ?
  Ba2 O22 . 2_655 2.747(18) ?
  Ba2 O22 . 3_665 2.747(13) ?
  Ba2 O23m . 1_554 2.682(11) ?
  Ba2 O23m . 2_654 2.682(13) ?
  Ba2 O23m . 3_664 2.682(18) ?
  Ba3 O23 . . 2.683(13) ?
  Ba3 O23 . 2_665 2.683(11) ?
  Ba3 O23 . 3_565 2.683(19) ?
  Ba3 O22m . 1_554 2.693(17) ?
  Ba3 O22m . 2_664 2.693(16) ?
  Ba3 O22m . 3_564 2.69(2) ?
  Ti O23 . . 1.894(15) ?
  Ti O22 . 1_565 1.888(12) ?
  Ti O21 . 2_665 1.951(13) ?
  Ti O21m . 2_664 1.927(18) ?
  Ti O23m . 1_564 1.941(12) ?
  Ti O22m . 1_554 1.928(14) ?
  Si1 O13 . . 1.627(15) ?
  Si1 O21 . . 1.593(16) ?
  Si1 O21m . 4_554 1.584(15) ?
  Si1 O11 . 4_564 1.615(12) ?
  Si3 O12 . 1_565 1.613(11) ?
  Si3 O13 . . 1.632(17) ?
  Si3 O23 . . 1.638(14) ?
  Si3 O23m . 5_564 1.599(15) ?
  Si2 O12 . 4_555 1.653(14) ?
  Si2 O22 . 5_565 1.577(15) ?
  Si2 O22m . . 1.593(15) ?
  Si2 O11 . . 1.640(17) ?

loop_
 _geom_angle_atom_site_label_1
 _geom_angle_atom_site_label_2
 _geom_angle_atom_site_label_3
 _geom_angle_site_symmetry_1
 _geom_angle_site_symmetry_2
 _geom_angle_site_symmetry_3
 _geom_angle
 _geom_angle_publ_flag
  O21 Ba1 O21 1_445 . 2_655 101.3(4) ?
  O21 Ba1 O21 1_445 . 3_565 101.3(5) ?
  O21 Ba1 O21m 1_445 . 1_444 58.2(4) ?
  O21 Ba1 O21m 1_445 . 2_654 156.5(5) ?
  O21 Ba1 O21m 1_445 . 3_564 94.5(5) ?
  O21 Ba1 O21 2_655 . 3_565 101.3(5) ?
  O21 Ba1 O21m 2_655 . 1_444 94.5(5) ?
  O21 Ba1 O21m 2_655 . 2_654 58.2(4) ?
  O21 Ba1 O21m 2_655 . 3_564 156.5(4) ?
  O21 Ba1 O21m 3_565 . 1_444 156.5(5) ?
  O21 Ba1 O21m 3_565 . 2_654 94.5(5) ?
  O21 Ba1 O21m 3_565 . 3_564 58.2(5) ?
  O21m Ba1 O21m 1_444 . 2_654 108.6(5) ?
  O21m Ba1 O21m 1_444 . 3_564 108.6(4) ?
  O21m Ba1 O21m 2_654 . 3_564 108.6(5) ?
  O22 Ba2 O22 . . 2_655 108.4(4) ?
  O22 Ba2 O22 . . 3_665 108.4(4) ?
  O22 Ba2 O23m . . 1_554 57.5(4) ?
  O22 Ba2 O23m . . 2_654 158.9(5) ?
  O22 Ba2 O23m . . 3_664 91.7(4) ?
  O22 Ba2 O22 2_655 . 3_665 108.4(5) ?
  O22 Ba2 O23m 2_655 . 1_554 91.7(4) ?
  O22 Ba2 O23m 2_655 . 2_654 57.5(4) ?
  O22 Ba2 O23m 2_655 . 3_664 158.9(4) ?
  O22 Ba2 O23m 3_665 . 1_554 158.9(5) ?
  O22 Ba2 O23m 3_665 . 2_654 91.7(5) ?
  O22 Ba2 O23m 3_665 . 3_664 57.5(4) ?
  O23m Ba2 O23m 1_554 . 2_654 104.7(4) ?
  O23m Ba2 O23m 1_554 . 3_664 104.7(4) ?
  O23m Ba2 O23m 2_654 . 3_664 104.7(5) ?
  O23 Ba3 O23 . . 2_665 105.9(5) ?
  O23 Ba3 O23 . . 3_565 105.9(4) ?
  O23 Ba3 O22m . . 1_554 57.3(4) ?
  O23 Ba3 O22m . . 2_664 154.3(5) ?
  O23 Ba3 O22m . . 3_564 97.9(4) ?
  O23 Ba3 O23 2_665 . 3_565 105.9(5) ?
  O23 Ba3 O22m 2_665 . 1_554 97.9(5) ?
  O23 Ba3 O22m 2_665 . 2_664 57.3(4) ?
  O23 Ba3 O22m 2_665 . 3_564 154.3(5) ?
  O23 Ba3 O22m 3_565 . 1_554 154.3(3) ?
  O23 Ba3 O22m 3_565 . 2_664 97.9(5) ?
  O23 Ba3 O22m 3_565 . 3_564 57.3(5) ?
  O22m Ba3 O22m 1_554 . 2_664 102.9(5) ?
  O22m Ba3 O22m 1_554 . 3_564 102.9(5) ?
  O22m Ba3 O22m 2_664 . 3_564 102.9(5) ?
  O23 Ti O22 . . 1_565 93.0(6) ?
  O23 Ti O21 . . 2_665 91.3(7) ?
  O23 Ti O21m . . 2_664 174.1(5) ?
  O23 Ti O23m . . 1_564 92.1(6) ?
  O23 Ti O22m . . 1_554 84.9(6) ?
  O22 Ti O21 1_565 . 2_665 92.4(6) ?
  O22 Ti O21m 1_565 . 2_664 91.9(7) ?
  O22 Ti O23m 1_565 . 1_564 86.1(5) ?
  O22 Ti O22m 1_565 . 1_554 177.8(7) ?
  O21 Ti O21m 2_665 . 2_664 85.2(6) ?
  O21 Ti O23m 2_665 . 1_564 176.4(8) ?
  O21 Ti O22m 2_665 . 1_554 88.2(6) ?
  O21m Ti O23m 2_664 . 1_564 91.5(6) ?
  O21m Ti O22m 2_664 . 1_554 90.2(7) ?
  O23m Ti O22m 1_564 . 1_554 93.5(6) ?
  O13 Si1 O21 . . . 112.6(8) ?
  O13 Si1 O21m . . 4_554 111.2(7) ?
  O13 Si1 O11 . . 4_564 109.0(8) ?
  O21 Si1 O21m . . 4_554 114.4(9) ?
  O21 Si1 O11 . . 4_564 105.8(7) ?
  O21m Si1 O11 4_554 . 4_564 103.1(7) ?
  O12 Si3 O13 1_565 . . 109.4(8) ?
  O12 Si3 O23 1_565 . . 111.9(8) ?
  O12 Si3 O23m 1_565 . 5_564 113.3(7) ?
  O13 Si3 O23 . . . 102.8(8) ?
  O13 Si3 O23m . . 5_564 106.3(8) ?
  O23 Si3 O23m . . 5_564 112.3(8) ?
  O12 Si2 O22 4_555 . 5_565 104.8(8) ?
  O12 Si2 O22m 4_555 . . 104.3(8) ?
  O12 Si2 O11 4_555 . . 107.0(7) ?
  O22 Si2 O22m 5_565 . . 117.1(8) ?
  O22 Si2 O11 5_565 . . 110.7(9) ?
  O22m Si2 O11 . . . 112.0(9) ?

loop_
 _geom_torsion_atom_site_label_1
 _geom_torsion_atom_site_label_2
 _geom_torsion_atom_site_label_3
 _geom_torsion_atom_site_label_4
 _geom_torsion_site_symmetry_1
 _geom_torsion_site_symmetry_2
 _geom_torsion_site_symmetry_3
 _geom_torsion_site_symmetry_4
 _geom_torsion
 _geom_torsion_publ_flag
 ? ? ? ? ? ? ? ? ? ?

loop_
 _geom_hbond_atom_site_label_D
 _geom_hbond_atom_site_label_H
 _geom_hbond_atom_site_label_A
 _geom_hbond_site_symmetry_D
 _geom_hbond_site_symmetry_H
 _geom_hbond_site_symmetry_A
 _geom_hbond_distance_DH
 _geom_hbond_distance_HA
 _geom_hbond_distance_DA
 _geom_hbond_angle_DHA
 _geom_hbond_publ_flag
 ? ? ? ? ? ? ? ? ? ? ?




