#------------------------------------------------------------------------------
#$Date: 2009-11-20 13:07:27 +0200 (Fri, 20 Nov 2009) $
#$Revision: 893 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9000331.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_9000331
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 = 24 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
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 105.63
_cell_angle_gamma                90
_cell_length_a                   9.745
_cell_length_b                   8.899
_cell_length_c                   5.251
_cell_volume                     438.532
_diffrn_ambient_temperature      297.15
_[local]_cod_chemical_formula_sum_orig 'Si2 Mg Ca O6'
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_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si 0.28620 0.09330 0.22930
Mg1 0.00000 0.90820 0.25000
Ca2 0.00000 0.30150 0.25000
O1 0.11560 0.08730 0.14220
O2 0.36110 0.25000 0.31800
O3 0.35050 0.01760 0.99530
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 0.00245 0.00285 0.00332 -0.00013 0.00060 -0.00023
Mg1 0.00335 0.00301 0.00319 0.00000 0.00022 0.00000
Ca2 0.00803 0.00461 0.00549 0.00000 -0.00079 0.00000
O1 0.00272 0.00501 0.00460 0.00025 0.00026 0.00039
O2 0.00674 0.00381 0.00644 -0.00233 0.00070 -0.00021
O3 0.00410 0.00614 0.00442 0.00000 0.00125 -0.00157