#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9001246.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_9001246
_chemical_name 'Ankerite'
loop_
_publ_author_name
'Reeder R J'
'Dollase W A'
_journal_name_full "American Mineralogist"
_journal_volume 74
_journal_year 1989
_journal_page_first 1159
_journal_page_last 1167
_publ_section_title
;
 Structural variation in the dolomite-ankerite solid-solution series: An X-ray,
 Mossbauer, and TEM study
 sample AMNH 6376
;
_chemical_formula_sum 'Ca1.007 Fe.542 Mg.451 C2 O6'
_cell_length_a 4.8240
_cell_length_b 4.8240
_cell_length_c 16.1217
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 324.905
_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
CaA   0.00000   0.00000   0.00000   0.99800
FeA   0.00000   0.00000   0.00000   0.00200
MgB   0.00000   0.00000   0.50000   0.45100
FeB   0.00000   0.00000   0.50000   0.54000
CaB   0.00000   0.00000   0.50000   0.00900
C   0.00000   0.00000   0.24360   1.00000
O   0.24980  -0.03000   0.24471   1.00000