#------------------------------------------------------------------------------
#$Date: 2024-05-09 11:47:05 +0300 (Thu, 09 May 2024) $
#$Revision: 291792 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/14/9011452.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_9011452
loop_
_publ_author_name
'Hesse, K.-F.'
_publ_section_title
;
 Refinement of the crystal structure of wollastonite-2M (parawollastonite)
;
_journal_name_full               'Zeitschrift fur Kristallographie'
_journal_page_first              93
_journal_page_last               98
_journal_volume                  168
_journal_year                    1984
_chemical_formula_sum            'Ca O3 Si'
_chemical_name_mineral           Wollastonite-2M
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 95.30
_cell_angle_gamma                90
_cell_length_a                   15.409
_cell_length_b                   7.322
_cell_length_c                   7.063
_cell_formula_units_Z            12
_cell_volume                     793.474
_database_code_amcsd             0010870
_exptl_crystal_density_diffrn    2.917
_cod_original_formula_sum        'Ca Si O3'
_cod_database_code               9011452
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2-y,z
1/2-x,1/2+y,-z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ca1 0.24830 0.37540 0.97260
Ca2 0.40060 0.62360 0.73890
Ca3 0.39860 0.11790 0.73600
Si1 0.40760 0.09200 0.23110
Si2 0.40750 0.65850 0.23100
Si3 0.30150 0.37600 0.44360
O1 0.29910 0.37220 0.67060
O2 0.21410 0.37370 0.30100
O3 0.34930 0.13460 0.03540
O4 0.34790 0.61210 0.03610
O5 0.50960 0.11870 0.23690
O6 0.50880 0.61340 0.23320
O7 0.36410 0.19690 0.40600
O8 0.36400 0.55530 0.40750
O9 0.39080 0.87530 0.27530
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0010870
