data_Benitoit 1.1GPa
#=======================================================================
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                   hexagonal
_symmetry_space_group_name_H-M           'P -6 c 2'
_symmetry_space_group_name_Hall          'P -6c;2'
_symmetry_Int_Tables_number              188
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   x,y,-z+1/2
 5   -y,x-y,-z+1/2
 6   -x+y,-x,-z+1/2
 7   -y,-x,z+1/2
 8   -x+y,y,z+1/2
 9   x,x-y,z+1/2
 10  -y,-x,-z
 11  -x+y,y,-z
 12  x,x-y,-z
_cell_length_a                           6.6094(4)
_cell_length_b                           6.6094(4)
_cell_length_c                           9.7239(7)
_cell_angle_alpha                        90
_cell_angle_beta                         90
_cell_angle_gamma                        120
_cell_volume                             367.87(4)

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                    2

_cell_measurement_reflns_used            ?
_cell_measurement_theta_min              ?
_cell_measurement_theta_max              ?
_cell_measurement_temperature            293
_cell_measurement_pressure               1100000
_cell_special_details
; ?
;

_exptl_crystal_density_diffrn            3.7315
_exptl_crystal_density_meas              ?
_exptl_crystal_density_method            ?
_exptl_crystal_F_000                     384

_exptl_absorpt_coefficient_mu            6.922
_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               1100000
_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                    165
_diffrn_reflns_theta_min                 3.56
_diffrn_reflns_theta_max                 28.26
_diffrn_reflns_theta_full                21.43
_diffrn_measured_fraction_theta_max      0.87
_diffrn_measured_fraction_theta_full     0.94
_diffrn_reflns_av_R_equivalents          ?
_diffrn_reflns_av_sigmaI/netI            0.1057
_diffrn_reflns_limit_h_min               1
_diffrn_reflns_limit_h_max               7
_diffrn_reflns_limit_k_min               0
_diffrn_reflns_limit_k_max               4
_diffrn_reflns_limit_l_min               0
_diffrn_reflns_limit_l_max               11
_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                     165
_reflns_number_gt                        134
_reflns_threshold_expression             'I>3\s(I)'

_refine_ls_structure_factor_coef         F
_refine_ls_R_factor_gt                   0.0391
_refine_ls_wR_factor_gt                  0.0504
_refine_ls_R_factor_all                  0.0439
_refine_ls_wR_factor_ref                 0.0521
_refine_ls_goodness_of_fit_ref           0.86
_refine_ls_goodness_of_fit_gt            0.93
_refine_ls_restrained_S_gt               ?
_refine_ls_restrained_S_all              ?
_refine_ls_number_reflns                 165
_refine_ls_number_parameters             13
_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                  0.0230
_refine_ls_shift/su_mean                 0.0072
_refine_diff_density_max                 ?
_refine_diff_density_min                 ?
_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 0.666667 0.333333 0 Uiso 0.0164(5) 2 1 d . . .
  Si Si 0.0707(8) 0.7821(8) 0.25 Uiso 0.0094(9) 6 1 d . . .
  Ti Ti 0.333333 0.666667 0 Uiso 0.0114(14) 2 1 d . . .
  O1 O 0.810(2) 0.746(2) 0.25 Uiso 0.010(3) 6 1 d . . .
  O2 O 0.0861(14) 0.6555(15) 0.3878(8) Uiso 0.0118(16) 12 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 O1 . . 3.414(9) ?
  Ba1 O1 . 2_655 3.414(8) ?
  Ba1 O1 . 3_665 3.414(15) ?
  Ba1 O1 . 7_664 3.414(9) ?
  Ba1 O1 . 8_654 3.414(8) ?
  Ba1 O1 . 9_554 3.414(15) ?
  Ba1 O2 . 4_655 2.740(7) ?
  Ba1 O2 . 5_665 2.740(13) ?
  Ba1 O2 . 6_555 2.740(10) ?
  Ba1 O2 . 7_654 2.740(7) ?
  Ba1 O2 . 8_554 2.740(13) ?
  Ba1 O2 . 9_664 2.740(10) ?
  Si2 Si2 . 2_675 2.983(9) ?
  Si2 Si2 . 3_465 2.983(10) ?
  Si2 Ti . . 3.291(4) ?
  Si2 Ti . 4_555 3.291(4) ?
  Si2 O1 . 1_455 1.614(16) ?
  Si2 O1 . 2_665 1.640(16) ?
  Si2 O1 . 3_575 3.23(2) ?
  Si2 O2 . . 1.610(10) ?
  Si2 O2 . 3_565 3.247(14) ?
  Si2 O2 . 4_555 1.610(10) ?
  Si2 O2 . 6_565 3.247(14) ?
  Ti O2 . 4_555 1.935(10) ?
  Ti O2 . 5_665 1.935(13) ?
  Ti O2 . 6_565 1.935(8) ?
  Ti O2 . 7_664 1.935(10) ?
  Ti O2 . 8_554 1.935(13) ?
  Ti O2 . 9_564 1.935(8) ?
  O1 O1 . 2_765 2.619(15) ?
  O1 O1 . 3_675 2.619(19) ?
  O1 O2 . 1_655 2.562(18) ?
  O1 O2 . 2_665 3.034(12) ?
  O1 O2 . 3_565 2.71(2) ?
  O1 O2 . 4_655 2.562(18) ?
  O1 O2 . 5_665 3.034(12) ?
  O1 O2 . 6_565 2.71(2) ?
  O2 O2 . 2_665 2.768(19) ?
  O2 O2 . 3_565 2.768(14) ?
  O2 O2 . 4_555 2.681(11) ?
  O2 O2 . 10_666 2.770(10) ?
  O2 O2 . 12_566 2.639(14) ?

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
 ? ? ? ? ? ? ? ?

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
 ? ? ? ? ? ? ? ? ? ? ?




