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#$Date: 2012-02-28 17:44:07 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35913 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/03/9000333.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_9000333
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 = 700 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_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
_cell_angle_gamma                90
_cell_length_a                   9.799
_cell_length_b                   9.029
_cell_length_c                   5.274
_cell_volume                     448.542
_diffrn_ambient_temperature      973.15
_exptl_crystal_density_diffrn    3.207
_[local]_cod_chemical_formula_sum_orig 'Si2 Mg Ca O6'
_cod_database_code               9000333
_amcsd_database_code             AMCSD#0000341
loop_
_symmetry_equiv_pos_as_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
Si 0.01151 0.01441 0.01710 -0.00138 0.00419 -0.00074
Mg1 0.01650 0.01875 0.01772 0.00000 0.00404 0.00000
Ca2 0.03263 0.01933 0.02388 0.00000 -0.00082 0.00000
O1 0.01286 0.02309 0.02215 -0.00013 0.00513 0.00019
O2 0.02841 0.01867 0.02668 -0.00788 0.00622 -0.00206
O3 0.01807 0.02647 0.02180 -0.00069 0.00772 -0.00675
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si 0.28610 0.09250 0.22940
Mg1 0.00000 0.90690 0.25000
Ca2 0.00000 0.30050 0.25000
O1 0.11640 0.08640 0.14230
O2 0.36040 0.24770 0.31490
O3 0.34950 0.01570 0.99710