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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/9/00/30/9003044.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_9003044
loop_
_publ_author_name
'Origlieri, M. J.'
'Downs, R. T.'
'Thompson, R. M.'
'Pommier, C. J. S.'
'Denton, M. B.'
'Harlow, G. E.'
_publ_section_title
;
 High-pressure crystal structure of kosmochlor, NaCrSi2O6, and systematics of
 anisotropic compression in pyroxenes
 Sample: P = 0.0001 GPa
 Note: altered y-coordinate of O2
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1025
_journal_page_last               1032
_journal_volume                  88
_journal_year                    2003
_chemical_formula_structural     NaCr(Si2O6)
_chemical_formula_sum            'Cr Na O6 Si2'
_chemical_name_mineral           Kosmochlor
_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                 107.498
_cell_angle_gamma                90
_cell_length_a                   9.5720
_cell_length_b                   8.7094
_cell_length_c                   5.2678
_cell_formula_units_Z            4
_cell_volume                     418.836
_database_code_amcsd             0003133
_diffrn_ambient_pressure         100
_exptl_crystal_density_diffrn    3.602
_cod_original_formula_sum        'Na Cr Si2 O6'
_cod_database_code               9003044
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_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Na2 0.02153 0.01729 0.01560 0.00000 -0.00116 0.00000
Cr1 0.01170 0.01153 0.00997 0.00000 0.00116 0.00000
Si 0.01182 0.01191 0.01036 0.00000 0.00186 0.00000
O1 0.01140 0.01460 0.01036 -0.00081 0.00093 0.00089
O2 0.01604 0.01499 0.01573 -0.00201 0.00325 -0.00022
O3 0.01478 0.01537 0.01240 0.00242 0.00325 -0.00044
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Na2 0.00000 0.29990 0.25000 0.01963
Cr1 0.00000 0.90769 0.25000 0.01153
Si 0.29259 0.09180 0.23430 0.01165
O1 0.11370 0.07840 0.13660 0.01279
O2 0.36050 0.25890 0.30330 0.01583
O3 0.35290 0.00950 0.00920 0.01444
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0003133
