#------------------------------------------------------------------------------
#$Date: 2024-05-09 11:47:05 +0300 (Thu, 09 May 2024) $
#$Revision: 291792 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/12/9011222.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_9011222
loop_
_publ_author_name
'Yamanaka, T.'
'Mori, H.'
_publ_section_title
;
 The structure and polytypes of alpha-W CaSiO3 (pseudowollastonite)
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              1010
_journal_page_last               1017
_journal_paper_doi               10.1107/S0567740881004962
_journal_volume                  37
_journal_year                    1981
_chemical_formula_sum            'Ca O3 Si'
_chemical_name_mineral           Pseudowollastonite-4A
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1 (1/2*x+1/2*y,1/2*x-1/2*y,-z)'
_symmetry_space_group_name_H-M   'C -1'
_cell_angle_alpha                90.12
_cell_angle_beta                 90.55
_cell_angle_gamma                90.00
_cell_length_a                   6.853
_cell_length_b                   11.895
_cell_length_c                   19.674
_cell_formula_units_Z            24
_cell_volume                     1603.677
_database_code_amcsd             0009742
_exptl_crystal_density_diffrn    2.887
_cod_original_formula_sum        'Ca Si O3'
_cod_database_code               9011222
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,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 0.50000 0.50000 0.00000
Ca2 0.51150 0.83570 0.00040
Ca3 0.50020 0.49640 0.25010
Ca4 0.50040 0.84360 0.25000
Ca5 0.00060 0.67220 0.25000
Ca6 0.50000 0.50000 0.50000
Ca7 0.48860 0.83570 0.49950
Si1 0.20660 0.53870 0.12490
Si2 0.20210 0.79750 0.12220
Si3 0.59260 0.67020 0.12780
Si4 0.40680 0.67010 0.37200
Si5 0.79330 0.53870 0.37490
Si6 0.79830 0.79720 0.37780
O1 0.15840 0.48530 0.05230
O2 0.15330 0.84480 0.04790
O3 0.70010 0.67040 0.05620
O4 0.15540 0.48690 0.19680
O5 0.14510 0.85050 0.19270
O6 0.69070 0.67120 0.20160
O7 0.30940 0.67120 0.29810
O8 0.84350 0.48730 0.30300
O9 0.85440 0.84940 0.30670
O10 0.30020 0.67080 0.44200
O11 0.84260 0.48550 0.44600
O12 0.84780 0.84580 0.45120
O13 0.11170 0.66690 0.12350
O14 0.44800 0.55840 0.12610
O15 0.44280 0.77970 0.12540
O16 0.55380 0.55800 0.37410
O17 0.55660 0.78040 0.37480
O18 0.88980 0.66760 0.37570
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0009742
