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#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9001304.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_9001304
loop_
_publ_author_name
'Raudsepp M'
'Hawthorne F C'
'Turnock A C'
_publ_section_title
;
 Crystal chemistry of synthetic pyroxenes on the join CaNiSi2O6-CaMgSi2O6
 (diopside): A Rietveld refinement study
 sample Ni80, CaNi.74Mg.26Si2O6
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1274
_journal_page_last               1281
_journal_volume                  75
_journal_year                    1990
_chemical_formula_sum            'Ca Mg0.26 Ni0.74 O6 Si2'
_[local]_cod_chemical_formula_sum_orig '(Ni.74 Mg.26) Ca Si2 O6'
_chemical_name_mineral           Diopside
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 105.826
_cell_angle_gamma                90
_cell_length_a                   9.7372
_cell_length_b                   8.8986
_cell_length_c                   5.2313
_cell_volume                     436.097
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
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Ni1 0.00000 0.90950 0.25000 0.74000 0.00469
Mg1 0.00000 0.90950 0.25000 0.26000 0.00469
Ca2 0.00000 0.29850 0.25000 1.00000 0.00804
Si 0.28670 0.09380 0.23890 1.00000 0.00442
O1 0.11530 0.08600 0.14530 1.00000 0.00646
O2 0.35900 0.25320 0.32020 1.00000 0.00823
O3 0.35050 0.01840 0.99010 1.00000 0.00709
_cod_database_code 9001304