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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/9/00/07/9000791.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_9000791
loop_
_publ_author_name
'Gordon, W. A.'
'Peacor, D. R.'
'Brown, P. E.'
'Essene, E. J.'
'Allard, L. F.'
_publ_section_title
;
 Exsolution relationships in a clinopyroxene of average composition
 Ca0.43Mn0.69Mg0.82Si2O6: X-ray diffraction and analytical electron microscopy
;
_journal_name_full               'American Mineralogist'
_journal_page_first              127
_journal_page_last               141
_journal_volume                  66
_journal_year                    1981
_chemical_formula_sum            'Ca0.87 Mg0.94 Mn0.19 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                 106.44
_cell_angle_gamma                90
_cell_length_a                   9.76
_cell_length_b                   8.93
_cell_length_c                   5.27
_cell_volume                     440.538
_exptl_crystal_density_diffrn    3.322
_[local]_cod_chemical_formula_sum_orig 'Mg.94 Mn.19 Ca.87 Si2 O6'
_cod_database_code               9000791
_amcsd_database_code             AMCSD#0000804
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
Mg1 0.00577 0.00444 0.00802 0.00000 0.00144 0.00000
Mn1 0.00577 0.00444 0.00802 0.00000 0.00144 0.00000
Ca2 0.01243 0.02060 0.01113 0.00000 0.00072 0.00000
Mn2 0.01243 0.02060 0.01113 0.00000 0.00072 0.00000
Si 0.00799 0.00970 0.01230 -0.00085 0.00288 -0.00091
O1 0.00799 0.01535 0.01450 0.00000 0.00264 -0.00091
O2 0.01376 0.01131 0.02123 -0.00042 0.00647 -0.00091
O3 0.00932 0.01858 0.01035 -0.00169 0.00168 -0.00366
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg1 0.00000 0.09290 0.75000 0.94000
Mn1 0.00000 0.09290 0.75000 0.06000
Ca2 0.00000 0.70720 0.75000 0.87000
Mn2 0.00000 0.70720 0.75000 0.13000
Si 0.21140 0.40750 0.76350 1.00000
O1 0.38290 0.41210 0.85570 1.00000
O2 0.13580 0.25100 0.67150 1.00000
O3 0.14890 0.48120 0.99940 1.00000