#------------------------------------------------------------------------------
#$Date: 2024-05-02 13:48:35 +0300 (Thu, 02 May 2024) $
#$Revision: 291455 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/81/9008182.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_9008182
loop_
_publ_author_name
'Trojer, F. J.'
_publ_section_title
;
 The crystal structure of a high pressure polymorph of CaSiO3
 Note: high-pressure polymorph of wollastonite synthesized at 6.5 GPa, 1300 C
;
_journal_name_full               'Zeitschrift fur Kristallographie'
_journal_page_first              185
_journal_page_last               206
_journal_volume                  130
_journal_year                    1969
_chemical_compound_source        Synthetic
_chemical_formula_structural     CaSiO3
_chemical_formula_sum            'Ca O3 Si'
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                86.50
_cell_angle_beta                 76.133
_cell_angle_gamma                70.383
_cell_length_a                   6.695
_cell_length_b                   9.257
_cell_length_c                   6.666
_cell_formula_units_Z            6
_cell_volume                     377.723
_database_code_amcsd             0010698
_exptl_crystal_density_diffrn    3.064
_exptl_crystal_pressure_history  'synthesized at 6.5 GPa'
_exptl_crystal_thermal_history   'synthesized at 6.5 GPa, 1300 C'
_cod_original_formula_sum        'Ca Si O3'
_cod_database_code               9008182
_amcsd_formula_title             CaSiO3
loop_
_space_group_symop_operation_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ca1 0.74410 0.00020 0.76230 0.01469
Ca2 0.87890 0.35130 0.58460 0.01583
Ca3 0.24430 0.33560 0.92450 0.01368
Si1 0.36840 0.29510 0.39160 0.01191
Si2 0.75830 0.01620 0.27010 0.01203
Si3 0.72180 0.30090 0.04160 0.01355
O1 0.21500 0.25640 0.26560 0.01963
O2 0.21400 0.40550 0.58430 0.01102
O3 0.55560 0.13590 0.45180 0.01406
O4 0.33910 0.06120 0.87150 0.02001
O5 0.06290 0.09320 0.61400 0.01912
O6 0.86610 0.13860 0.13530 0.01963
O7 0.62820 0.26290 0.85910 0.01925
O8 0.86500 0.40310 0.95400 0.01507
O9 0.51540 0.38530 0.24260 0.01520
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0010698
