#------------------------------------------------------------------------------
#$Date: 2009-11-16 03:43:51 +0200 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9001247.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_9001247
_space_group_IT_number           148
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_[local]_cod_cif_authors_sg_H-M  'R -3'
loop_
_publ_author_name
'Reeder R J'
'Dollase W A'
_publ_section_title
;
 Structural variation in the dolomite-ankerite solid-solution series: An X-ray,
 Mossbauer, and TEM study
 sample AMNH 8059
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1159
_journal_page_last               1167
_journal_volume                  74
_journal_year                    1989
_chemical_formula_sum            'Ca.997 Fe.73 Mg.273 C2 O6'
_chemical_name_mineral           Ankerite
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   4.8312
_cell_length_b                   4.8312
_cell_length_c                   16.1663
_cell_volume                     326.777
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 0.97800
FeA 0.00000 0.00000 0.00000 0.02200
MgB 0.00000 0.00000 0.50000 0.27300
FeB 0.00000 0.00000 0.50000 0.70800
CaB 0.00000 0.00000 0.50000 0.01900
C 0.00000 0.00000 0.24395 1.00000
O 0.25045 -0.02842 0.24496 1.00000
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
CaA 0.00971 0.00971 0.00878 0.00486 0.00000 0.00000
FeA 0.00971 0.00971 0.00878 0.00486 0.00000 0.00000
MgB 0.00713 0.00713 0.00838 0.00357 0.00000 0.00000
FeB 0.00713 0.00713 0.00838 0.00357 0.00000 0.00000
CaB 0.00713 0.00713 0.00838 0.00357 0.00000 0.00000
C 0.00869 0.00869 0.00927 0.00435 0.00000 0.00000
O 0.01011 0.01428 0.01615 0.00789 -0.00260 -0.00363