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#$Date: 2010-06-10 18:11:07 +0300 (Thu, 10 Jun 2010) $
#$Revision: 1210 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9000335.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_9000335
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 = 1000 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                 105.98
_cell_angle_gamma                90
_cell_length_a                   9.822
_cell_length_b                   9.081
_cell_length_c                   5.285
_cell_volume                     453.173
_diffrn_ambient_temperature      1273.15
_exptl_crystal_density_diffrn    3.174
_[local]_cod_chemical_formula_sum_orig 'Si2 Mg Ca O6'
_cod_database_code               9000335
_amcsd_database_code             AMCSD#0000343
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 0.01522 0.01938 0.01764 -0.00130 0.00447 -0.00091
Mg1 0.02489 0.02561 0.02000 0.00000 0.00462 0.00000
Ca2 0.04643 0.02624 0.02731 0.00000 -0.00253 0.00000
O1 0.01748 0.03092 0.02469 -0.00030 0.00428 0.00047
O2 0.03875 0.02561 0.03297 -0.01047 0.00676 -0.00402
O3 0.02380 0.03497 0.02290 0.00126 0.00790 -0.00879
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si 0.28590 0.09240 0.22920
Mg1 0.00000 0.90630 0.25000
Ca2 0.00000 0.30010 0.25000
O1 0.11640 0.08640 0.14230
O2 0.36070 0.24640 0.31430
O3 0.34870 0.01460 -0.00240