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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/9/00/57/9005706.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_9005706
loop_
_publ_author_name
'Tribaudino, M.'
'Nestola, F.'
'Ohashi, H.'
_publ_section_title
;
 High temperature single crystal investigation in a clinopyroxene of
 composition (Na0.5Ca0.5)(Cr0.5Mg0.5)Si2O6
 Sample: T = 620 C, 2-theta <= 50
 Note: Sample is exactly intermediate between diopside and kosmochlor
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              297
_journal_page_last               304
_journal_paper_doi               10.1127/0935-1221/2005/0017-0297
_journal_volume                  17
_journal_year                    2005
_chemical_formula_sum            'Ca0.5 Cr0.5 Mg0.5 Na0.5 O6 Si2'
_chemical_name_mineral           Diopside
_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                 106.54
_cell_angle_gamma                90
_cell_length_a                   9.697
_cell_length_b                   8.902
_cell_length_c                   5.282
_cell_formula_units_Z            4
_cell_volume                     437.090
_database_code_amcsd             0007097
_diffrn_ambient_temperature      893.15
_exptl_crystal_density_diffrn    3.371
_cod_original_formula_sum        '(Na.5 Ca.5) (Cr.5 Mg.5) Si2 O6'
_cod_database_code               9005706
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
NaM2 0.03900 0.02400 0.02400 0.00000 0.00000 0.00000
CaM2 0.03900 0.02400 0.02400 0.00000 0.00000 0.00000
CrM1 0.01500 0.01500 0.01370 0.00000 0.00280 0.00000
MgM1 0.01500 0.01500 0.01370 0.00000 0.00280 0.00000
Si 0.01340 0.01600 0.01160 -0.00030 0.00470 -0.00010
O1 0.01400 0.02600 0.01600 -0.00200 0.00500 0.00000
O2 0.03300 0.01800 0.02500 -0.00600 0.01000 -0.00400
O3 0.02000 0.02100 0.01500 0.00100 0.00600 -0.00600
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
NaM2 0.00000 0.30130 0.25000 0.50000 0.03120
CaM2 0.00000 0.30130 0.25000 0.50000 0.03120
CrM1 0.00000 0.90570 0.25000 0.50000 0.01490
MgM1 0.00000 0.90570 0.25000 0.50000 0.01490
Si 0.28830 0.09200 0.22980 1.00000 0.01360
O1 0.11410 0.08080 0.13860 1.00000 0.01800
O2 0.35890 0.25220 0.30710 1.00000 0.02500
O3 0.35050 0.01170 0.00090 1.00000 0.01900
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0007097
