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#$Date: 2024-04-25 17:59:02 +0300 (Thu, 25 Apr 2024) $
#$Revision: 291351 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/34/9003414.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_9003414
loop_
_publ_author_name
'Thompson, R. M.'
'Downs, R. T.'
_publ_section_title
;Model pyroxenes II: Structural variation as a function of tetrahedral
 rotation model calcium nickel px after Ghose et al. (1987) with O3-O3-O3
 angle = 165.2 and model oxygen radius = 1.316
;
_journal_name_full               'American Mineralogist'
_journal_page_first              614
_journal_page_last               628
_journal_volume                  89
_journal_year                    2004
_chemical_formula_sum            'Ca Ni O6 Si2'
_chemical_name_mineral           Pyroxene-ideal
_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                 108.5
_cell_angle_gamma                90
_cell_length_a                   9.724
_cell_length_b                   9.043
_cell_length_c                   5.221
_cell_formula_units_Z            4
_cell_volume                     435.379
_database_code_amcsd             0003503
_exptl_crystal_density_diffrn    3.828
_cod_original_formula_sum        'Ni Ca Si2 O6'
_cod_database_code               9003414
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
Ni 0.00000 0.91667 0.25000
Ca 0.00000 0.25000 0.25000
Si 0.30830 0.08333 0.26570
O1 0.13350 0.08333 0.16230
O2 0.36650 0.25000 0.33770
O3 0.36650 0.01880 0.03140
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0003503
