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#$Date: 2013-03-28 18:17:04 +0200 (Thu, 28 Mar 2013) $
#$Revision: 77586 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/95/9009591.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_9009591
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: Erzberg, Etage Dreikonig, 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 Ca1.05 Fe0.63 Mg0.27 Mn0.05 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                   4.830
_cell_length_b                   4.830
_cell_length_c                   16.167
_cell_volume                     326.629
_exptl_crystal_density_diffrn    3.151
_[local]_cod_cif_authors_sg_H-M  'R -3'
_[local]_cod_chemical_formula_sum_orig 'Ca1.05 Fe.63 Mg.27 Mn.05 C2 O6'
_cod_database_code               9009591
_amcsd_database_code             AMCSD#0012380
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 0.00953 0.00953 0.00675 0.00476 0.00000 0.00000
Fe 0.00665 0.00665 0.00742 0.00332 0.00000 0.00000
Mg 0.00665 0.00665 0.00742 0.00332 0.00000 0.00000
Ca 0.00665 0.00665 0.00742 0.00332 0.00000 0.00000
Mn 0.00665 0.00665 0.00742 0.00332 0.00000 0.00000
C 0.00809 0.00809 0.00358 0.00405 0.00000 0.00000
O 0.00967 0.01364 0.01682 0.00770 -0.00284 -0.00346
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
Fe 0.00000 0.00000 0.50000 0.63000
Mg 0.00000 0.00000 0.50000 0.27000
Ca 0.00000 0.00000 0.50000 0.05000
Mn 0.00000 0.00000 0.50000 0.05000
C 0.00000 0.00000 0.24420 1.00000
O 0.25060 -0.02830 0.24490 1.00000