#------------------------------------------------------------------------------
#$Date: 2024-04-18 18:56:43 +0300 (Thu, 18 Apr 2024) $
#$Revision: 291269 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/21/9002179.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_9002179
loop_
_publ_author_name
'Yang, H.'
'Prewitt, C. T.'
_publ_section_title
;
 On the crystal structure of pseudowollastonite (CaSiO3)
;
_journal_name_full               'American Mineralogist'
_journal_page_first              929
_journal_page_last               932
_journal_volume                  84
_journal_year                    1999
_chemical_formula_sum            'Ca O3 Si'
_chemical_name_mineral           Pseudowollastonite
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.667
_cell_angle_gamma                90
_cell_length_a                   6.8394
_cell_length_b                   11.8704
_cell_length_c                   19.6313
_cell_formula_units_Z            24
_cell_volume                     1593.687
_database_code_amcsd             0002247
_exptl_crystal_density_diffrn    2.905
_cod_original_formula_sum        'Ca Si O3'
_cod_database_code               9002179
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,1/2+z
1/2+x,1/2-y,1/2+z
-x,y,1/2-z
1/2-x,1/2+y,1/2-z
-x,-y,-z
1/2-x,1/2-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ca1 0.00000 0.00000 0.00000
Ca2 0.00000 0.34259 0.25000
Ca3 0.00000 0.32910 0.75000
Ca4 0.00000 0.00462 0.75000
Ca5 0.01127 0.33571 0.00047
Si1 0.29298 0.03898 0.37507
Si2 0.09283 0.17035 0.12790
Si3 0.29798 0.29716 0.37784
O1 0.34734 0.34508 0.45190
O2 0.15484 0.48810 0.19713
O3 0.19052 0.17222 0.20205
O4 0.05651 0.28096 0.37492
O5 0.20071 0.17028 0.05692
O6 0.05217 0.05793 0.37380
O7 0.35429 0.35084 0.30682
O8 0.15804 0.48546 0.05278
O9 0.38933 0.16744 0.37627
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0002247
