#------------------------------------------------------------------------------
#$Date: 2024-05-16 09:36:09 +0300 (Thu, 16 May 2024) $
#$Revision: 291877 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/15/9011533.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_9011533
loop_
_publ_author_name
'Joswig, W.'
'Paulus, E. F.'
'Winkler, B.'
'Milman, V.'
_publ_section_title
;The crystal structure of CaSiO3-walstromite, a special isomorph of
 wollastonite-II
;
_journal_name_full               'Zeitschrift fur Kristallographie'
_journal_page_first              811
_journal_page_last               818
_journal_volume                  218
_journal_year                    2003
_chemical_formula_sum            'Ca O3 Si'
_chemical_name_mineral           Walstromite
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                83.75
_cell_angle_beta                 77.28
_cell_angle_gamma                70.07
_cell_length_a                   6.596
_cell_length_b                   9.223
_cell_length_c                   6.554
_cell_formula_units_Z            6
_cell_volume                     365.385
_database_code_amcsd             0011105
_exptl_crystal_density_diffrn    3.167
_cod_original_formula_sum        'Ca Si O3'
_cod_database_code               9011533
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 0.75660 0.00140 0.73690 0.00900
Ca2 0.92560 0.33450 0.57160 0.00800
Ca3 0.27900 0.35310 0.91860 0.01200
Si1 0.47710 0.30270 0.45400 0.00800
Si2 0.72340 0.01540 0.22790 0.00700
Si3 0.83820 0.29410 0.10240 0.00800
O1 0.23150 0.40540 0.54010 0.01000
O2 0.61430 0.26490 0.63850 0.01000
O3 0.49180 0.13810 0.35970 0.01100
O4 0.65350 -0.09760 0.11290 0.01000
O5 0.89900 -0.05890 0.37280 0.01000
O6 0.80690 0.13440 0.04180 0.01000
O7 0.88150 0.40690 -0.09140 0.01100
O8 0.03010 0.25670 0.23170 0.01200
O9 0.59510 0.38700 0.24630 0.01200
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0011105
