#------------------------------------------------------------------------------
#$Date: 2012-02-28 17:44:07 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35913 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/92/9009294.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_9009294
loop_
_publ_author_name
'Effenberger, H.'
_publ_section_title
;
 Die kristallstruktur des minerals paralstonite, BaCa(CO3)2
 Locality: Cave-in-Rock District, Illinois, USA
;
_journal_name_full               'Neues Jahrbuch fur Mineralogie, Monatshefte'
_journal_page_first              353
_journal_page_last               363
_journal_volume                  1980
_journal_year                    1980
_chemical_formula_sum            'C2 Ba Ca O6'
_chemical_name_mineral           Paralstonite
_space_group_IT_number           150
_symmetry_space_group_name_Hall  'P 3 2"'
_symmetry_space_group_name_H-M   'P 3 2 1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   8.692
_cell_length_b                   8.692
_cell_length_c                   6.148
_cell_volume                     402.257
_exptl_crystal_density_diffrn    3.683
_[local]_cod_chemical_formula_sum_orig 'Ba Ca C2 O6'
_cod_database_code               9009294
_amcsd_database_code             AMCSD#0011851
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,x,-z
-y,x-y,z
-x,-x+y,-z
-x+y,-x,z
x-y,-y,-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
Ba 0.01407 0.01062 0.01034 0.01062 0.00012 0.00023
Ca 0.00890 0.00201 0.00230 0.00201 -0.00012 -0.00023
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ba 0.68700 0.00000 0.00000 0.00975
Ca 0.35860 0.00000 0.50000 0.00481
C1 0.33333 0.66667 0.35600 0.01900
C2 0.33333 0.66667 0.81700 0.02280
C3 0.00000 0.00000 0.26700 0.00380
O1 0.19100 0.67700 0.35500 0.02533
O2 0.17300 0.51700 0.82200 0.02913
O3 0.15000 0.00100 0.25500 0.01520