#------------------------------------------------------------------------------
#$Date: 2023-03-26 10:09:57 +0200 (Sun 26 de Mar de 2023) $
#$Revision: 282068 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/03/9000351.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_9000351
loop_
_publ_author_name
'Cameron, M.'
'Sueno, S.'
'Prewitt, C. T.'
'Papike, J. J.'
_publ_section_title
;High-temperature crystal chemistry of acmite, diopside, hedenbergite,
 jadeite, spodumene, and ureyite T = 400 C pyroxene
;
_journal_name_full               'American Mineralogist'
_journal_page_first              594
_journal_page_last               618
_journal_volume                  58
_journal_year                    1973
_chemical_formula_sum            'Cr Na O6 Si2'
_chemical_name_mineral           Kosmochlor
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 107.29
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.597
_cell_length_b                   8.751
_cell_length_c                   5.274
_cell_volume                     422.913
_database_code_amcsd             0000360
_diffrn_ambient_temperature      673.15
_exptl_crystal_density_diffrn    3.568
_cod_original_formula_sum        'Si2 Cr Na O6'
_cod_database_code               9000351
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 1/2+x,1/2+y,z
3 x,-y,1/2+z
4 1/2+x,1/2-y,1/2+z
5 -x,y,1/2-z
6 1/2-x,1/2+y,1/2-z
7 -x,-y,-z
8 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
Si 0.00757 0.00698 0.01569 -0.00081 0.00477 -0.00033
Cr1 0.00825 0.00757 0.01575 0.00000 0.00458 0.00000
Na2 0.03058 0.01300 0.02337 0.00000 -0.00082 0.00000
O1 0.00949 0.01207 0.01936 -0.00134 0.00650 0.00022
O2 0.01497 0.00830 0.02679 -0.00544 0.00626 -0.00491
O3 0.01378 0.01463 0.02027 0.00150 0.00655 -0.00188
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si 0.29200 0.09180 0.23280
Cr1 0.00000 0.90720 0.25000
Na2 0.00000 0.30010 0.25000
O1 0.11390 0.07940 0.13690
O2 0.36070 0.25710 0.30120
O3 0.35210 0.00990 0.00620
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0000360
