#------------------------------------------------------------------------------
#$Date: 2010-06-10 18:11:07 +0300 (Thu, 10 Jun 2010) $
#$Revision: 1210 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9004934.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_9004934
loop_
_publ_author_name
'Drits, V. A.'
'McCarty, D. K.'
'Sakharov, B.'
'Milliken, K. L.'
_publ_section_title
;
 New insight into structural and compositional
 variability in some ancient excess-Ca dolomite
 Sample: "Ankerite"
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              1255
_journal_page_last               1290
_journal_volume                  43
_journal_year                    2005
_chemical_formula_sum            'C2 Ca Fe0.33 Mg0.67 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                   4.8170
_cell_length_b                   4.8170
_cell_length_c                   16.0794
_cell_volume                     323.113
_exptl_crystal_density_diffrn    3.004
_[local]_cod_cif_authors_sg_H-M  'R -3'
_[local]_cod_chemical_formula_sum_orig 'Ca (Mg.67 Fe.33) C2 O6'
_cod_original_cell_volume        323.112
_cod_database_code               9004934
_amcsd_database_code             AMCSD#0005992
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
_atom_site_U_iso_or_equiv
CaA 0.00000 0.00000 0.00000 1.00000 0.01127
MgB 0.00000 0.00000 0.50000 0.67000 0.01140
FeB 0.00000 0.00000 0.50000 0.33000 0.01140
C 0.00000 0.00000 0.24300 1.00000 ?
O 0.25020 -0.03290 0.24420 1.00000 0.01191