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#$Date: 2012-02-28 17:44:07 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35913 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/12/9001246.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_9001246
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 6376
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1159
_journal_page_last               1167
_journal_volume                  74
_journal_year                    1989
_chemical_formula_sum            'C2 Ca1.007 Fe0.542 Mg0.451 O6'
_chemical_name_mineral           Ankerite
_space_group_IT_number           148
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   4.8240
_cell_length_b                   4.8240
_cell_length_c                   16.1217
_cell_volume                     324.905
_exptl_crystal_density_diffrn    3.091
_[local]_cod_cif_authors_sg_H-M  'R -3'
_[local]_cod_chemical_formula_sum_orig 'Ca1.007 Fe.542 Mg.451 C2 O6'
_cod_database_code               9001246
_amcsd_database_code             AMCSD#0001272
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_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 0.00928 0.00928 0.00882 0.00464 0.00000 0.00000
FeA 0.00928 0.00928 0.00882 0.00464 0.00000 0.00000
MgB 0.00690 0.00690 0.00816 0.00345 0.00000 0.00000
FeB 0.00690 0.00690 0.00816 0.00345 0.00000 0.00000
CaB 0.00690 0.00690 0.00816 0.00345 0.00000 0.00000
C 0.00875 0.00875 0.00922 0.00438 0.00000 0.00000
O 0.00867 0.01406 0.01620 0.00645 -0.00082 -0.00345
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