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#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9004934.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_9004934
_chemical_name 'Dolomite'
loop_
_publ_author_name
'Drits V A'
'McCarty D K'
'Sakharov B'
'Milliken K L'
_journal_name_full "The Canadian Mineralogist"
_journal_volume 43
_journal_year 2005
_journal_page_first 1255
_journal_page_last 1290
_publ_section_title
;
 New insight into structural and compositional
 variability in some ancient excess-Ca dolomite
 Sample: "Ankerite"
;
_chemical_formula_sum 'Ca (Mg.67 Fe.33) C2 O6'
_cell_length_a 4.8170
_cell_length_b 4.8170
_cell_length_c 16.0794
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 323.112
_symmetry_space_group_name_H-M 'R -3'
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '2/3+x,1/3+y,1/3+z'
  '1/3+x,2/3+y,2/3+z'
  'y,-x+y,-z'
  '2/3+y,1/3-x+y,1/3-z'
  '1/3+y,2/3-x+y,2/3-z'
  '-x+y,-x,z'
  '2/3-x+y,1/3-x,1/3+z'
  '1/3-x+y,2/3-x,2/3+z'
  '-x,-y,-z'
  '2/3-x,1/3-y,1/3-z'
  '1/3-x,2/3-y,2/3-z'
  '-y,x-y,z'
  '2/3-y,1/3+x-y,1/3+z'
  '1/3-y,2/3+x-y,2/3+z'
  'x-y,x,-z'
  '2/3+x-y,1/3+x,1/3-z'
  '1/3+x-y,2/3+x,2/3-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
CaA   0.00000   0.00000   0.00000   1.00000   0.01127
MgB   0.00000   0.00000   0.50000   0.67000   0.01140
FeB   0.00000   0.00000   0.50000   0.33000   0.01140
C   0.00000   0.00000   0.24300   1.00000 ?
O   0.25020  -0.03290   0.24420   1.00000   0.01191