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#$Date: 2023-03-26 11:09:57 +0300 (Sun, 26 Mar 2023) $
#$Revision: 282068 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/03/9000334.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_9000334
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 = 850 C pyroxene
;
_journal_name_full               'American Mineralogist'
_journal_page_first              594
_journal_page_last               618
_journal_volume                  58
_journal_year                    1973
_chemical_formula_sum            'Ca Mg O6 Si2'
_chemical_name_mineral           Diopside
_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                 106
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.806
_cell_length_b                   9.05
_cell_length_c                   5.28
_cell_volume                     450.418
_database_code_amcsd             0000343
_diffrn_ambient_temperature      1123.15
_exptl_crystal_density_diffrn    3.193
_cod_original_formula_sum        'Si2 Mg Ca O6'
_cod_database_code               9000334
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 0.01409 0.01631 0.01404 -0.00130 0.00364 -0.00126
Mg1 0.02125 0.02162 0.01630 0.00000 0.00441 0.00000
Ca2 0.03907 0.02162 0.02303 0.00000 -0.00131 0.00000
O1 0.01463 0.02668 0.02100 -0.00004 0.00405 0.00100
O2 0.03520 0.02124 0.02696 -0.00972 0.00623 -0.00186
O3 0.02102 0.03091 0.01951 0.00017 0.00664 -0.00817
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si 0.28610 0.09250 0.22930
Mg1 0.00000 0.90660 0.25000
Ca2 0.00000 0.30030 0.25000
O1 0.11610 0.08630 0.14180
O2 0.36070 0.24680 0.31440
O3 0.34920 0.01510 0.99760
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0000343
