/usr/share/avogadro/crystals/carbonates/CaMgC2O6-Dolomite.cif is in avogadro-data 1.2.0-3.
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# All data on this site have been placed in the public domain by the
# contributors.
#------------------------------------------------------------------------------
#$Date: 2010-06-10 15:11:07 +0000 (Thu, 10 Jun 2010) $
#$Revision: 1210 $
#$URL: svn://cod.ibt.lt/cod/cif/9/9001004.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_9001004
loop_
_publ_author_name
'Reeder, R. J.'
'Markgraf, S. A.'
_publ_section_title
;
High-temperature crystal chemistry of dolomite
Sample: Anisotropic refinement, Temperature = 24 deg C
;
_journal_name_full 'American Mineralogist'
_journal_page_first 795
_journal_page_last 804
_journal_volume 71
_journal_year 1986
_chemical_formula_sum 'C2 Ca Mg 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 4.8069
_cell_length_b 4.8069
_cell_length_c 16.002
_cell_volume 320.210
_diffrn_ambient_temperature 297.15
_exptl_crystal_density_diffrn 2.869
_[local]_cod_cif_authors_sg_H-M 'R -3'
_[local]_cod_chemical_formula_sum_orig 'Ca Mg C2 O6'
_cod_database_code 9001004
_amcsd_database_code AMCSD#0001025
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 0.00975 0.00975 0.00986 0.00487 0.00000 0.00000
Mg 0.00711 0.00711 0.00960 0.00356 0.00000 0.00000
C 0.00860 0.00860 0.00895 0.00430 0.00000 0.00000
O 0.00939 0.01299 0.01531 0.00729 -0.00199 -0.00331
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ca 0.00000 0.00000 0.00000
Mg 0.00000 0.00000 0.50000
C 0.00000 0.00000 0.24289
O 0.24800 -0.03540 0.24393
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