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#$Date: 2023-03-24 18:37:27 +0200 (Fri, 24 Mar 2023) $
#$Revision: 282053 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/06/9000610.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_9000610
loop_
_publ_author_name
'Ohashi, Y.'
'Finger, L. W.'
_publ_section_title
;The role of octahedral cations in pyroxenoid crystal chemistry. I. Bustamite,
 wollastonite, and the pectolite-schizolite-serandite series sample Fe-WO,
 from Scawt Hill, Antrim County, Ireland
;
_journal_name_full               'American Mineralogist'
_journal_page_first              274
_journal_page_last               288
_journal_volume                  63
_journal_year                    1978
_chemical_formula_sum            'Ca0.957 Fe0.043 O3 Si'
_chemical_name_mineral           Wollastonite
_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                99.53
_cell_angle_beta                 100.56
_cell_angle_gamma                83.44
_cell_length_a                   10.104
_cell_length_b                   11.054
_cell_length_c                   7.305
_cell_volume                     788.037
_database_code_amcsd             0000622
_exptl_crystal_density_diffrn    2.955
_cod_original_formula_sum        '(Ca.957 Fe.043) Si O3'
_cod_database_code               9000610
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
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Ca1 0.02120 0.78000 0.07720 0.97000 0.00899
Fe1 0.02120 0.78000 0.07720 0.03000 0.00899
Ca2 0.01800 0.78030 0.57120 0.97000 0.00925
Fe2 0.01800 0.78030 0.57120 0.03000 0.00925
Ca3 0.01370 0.48890 0.25040 0.93000 0.00849
Fe3 0.01370 0.48890 0.25040 0.07000 0.00849
Si1 0.22650 0.95850 0.88760 1.00000 0.00671
Si2 0.22660 0.95760 0.45400 1.00000 0.00684
Si3 0.22600 0.17110 0.22370 1.00000 0.00659
Oa1 0.11640 0.57860 0.03810 1.00000 0.01267
Oa2 0.11680 0.58070 0.56120 1.00000 0.01241
Oa3 0.11490 0.31420 0.73050 1.00000 0.01026
Ob1 0.12480 0.85770 0.87500 1.00000 0.01330
Ob2 0.12390 0.85670 0.36570 1.00000 0.01431
Ob3 0.11470 0.28740 0.22710 1.00000 0.00849
Oc1 0.22010 0.99550 0.67800 1.00000 0.01634
Oc2 0.18110 0.08870 0.37030 1.00000 0.01077
Oc3 0.18230 0.09120 0.01190 1.00000 0.01064