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#$Date: 2013-05-05 17:21:46 +0300 (Sun, 05 May 2013) $
#$Revision: 85285 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/95/9009592.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_9009592
loop_
_publ_author_name
'Beran, A.'
'Zemann, J.'
_publ_section_title
;Refinement and comparison of the crystal structures of a dolomite and of an
 Fe-rich ankerite Locality: Oberdorf, Styria, Austria
;
_journal_name_full
'Tschermaks Mineralogische und Petrographische Mitteilungen'
_journal_page_first              279
_journal_page_last               286
_journal_volume                  24
_journal_year                    1977
_chemical_formula_sum            'C2 Ca Fe0.05 Mg0.94 Mn0.01 O6'
_chemical_name_mineral           Dolomite
_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                   4.812
_cell_length_b                   4.812
_cell_length_c                   16.020
_cell_volume                     321.251
_exptl_crystal_density_diffrn    2.889
_[local]_cod_cif_authors_sg_H-M  'R -3'
_[local]_cod_chemical_formula_sum_orig 'Ca (Mg.94 Fe.05 Mn.01) C2 O6'
_cod_database_code               9009592
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
Ca 0.00772 0.00772 0.00559 0.00386 0.00000 0.00000
Mg 0.00399 0.00399 0.00260 0.00199 0.00000 0.00000
Fe 0.00399 0.00399 0.00260 0.00199 0.00000 0.00000
Mn 0.00399 0.00399 0.00260 0.00199 0.00000 0.00000
C 0.00584 0.00584 0.00559 0.00292 0.00000 0.00000
O 0.00797 0.01141 0.01170 0.00635 -0.00220 -0.00298
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca 0.00000 0.00000 0.00000 1.00000
Mg 0.00000 0.00000 0.50000 0.94000
Fe 0.00000 0.00000 0.50000 0.05000
Mn 0.00000 0.00000 0.50000 0.01000
C 0.00000 0.00000 0.24290 1.00000
O 0.24850 -0.03430 0.24390 1.00000