#------------------------------------------------------------------------------
#$Date$
#$Revision$
#$URL$
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#
# 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_9010932
loop_
_publ_author_name
'Antao, S. M.'
'Hassan, I.'
_publ_section_title
;
 BaCO3: high-temperature crystal structures and the Pmcn --> R3m phase
 transition at 811 C
 Locality: synthetic
 Sample: T = 401 C
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              573
_journal_page_last               580
_journal_volume                  34
_journal_year                    2007
_chemical_formula_sum            'C Ba O3'
_[local]_cod_chemical_formula_sum_orig 'Ba C O3'
_chemical_name_mineral           Witherite
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2n 2a'
_symmetry_space_group_name_H-M   'P m c n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   5.3264
_cell_length_b                   8.9247
_cell_length_c                   6.5751
_cell_volume                     312.557
_[local]_cod_data_source_file    08415.cif
_[local]_cod_data_source_block   global
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,y,z
1/2+x,-y,-z
1/2+x,1/2+y,1/2-z
1/2-x,1/2-y,1/2+z
x,1/2-y,1/2+z
-x,1/2+y,1/2-z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ba 0.25000 0.41650 0.75620 0.02170
C 0.25000 0.74600 -0.07070 0.05610
O1 0.25000 0.89780 -0.07520 0.05610
O2 0.46510 0.68170 -0.07840 0.05610