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#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$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
_chemical_name 'Diopside'
loop_
_publ_author_name
'Raudsepp M'
'Hawthorne F C'
'Turnock A C'
_journal_name_full "American Mineralogist"
_journal_volume 75
_journal_year 1990
_journal_page_first 1274
_journal_page_last 1281
_publ_section_title
;
 Crystal chemistry of synthetic pyroxenes on the join CaNiSi2O6-CaMgSi2O6
 (diopside): A Rietveld refinement study
 sample Ni80, CaNi.74Mg.26Si2O6
;
_chemical_formula_sum '(Ni.74 Mg.26) Ca Si2 O6'
_cell_length_a 9.7372
_cell_length_b 8.8986
_cell_length_c 5.2313
_cell_angle_alpha 90
_cell_angle_beta 105.826
_cell_angle_gamma 90
_cell_volume 436.097
_symmetry_space_group_name_H-M 'C 1 2/c 1'
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_Uiso_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