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#$Date: 2023-03-24 18:37:27 +0200 (Fri, 24 Mar 2023) $
#$Revision: 282053 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/12/9001247.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_9001247
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            'C2 Ca0.997 Fe0.73 Mg0.273 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                   4.8312
_cell_length_b                   4.8312
_cell_length_c                   16.1663
_cell_volume                     326.777
_database_code_amcsd             0001274
_exptl_crystal_density_diffrn    3.161
_cod_original_sg_symbol_H-M      'R -3'
_cod_original_formula_sum        'Ca.997 Fe.73 Mg.273 C2 O6'
_cod_database_code               9001247
loop_
_space_group_symop_operation_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 0.00971 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
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