#------------------------------------------------------------------------------
#$Date: 2010-04-10 21:37:29 +0300 (Sat, 10 Apr 2010) $
#$Revision: 1071 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9010929.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_9010929
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 = 93 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'
_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                   5.3140
_cell_length_b                   8.9146
_cell_length_c                   6.4642
_cell_volume                     306.223
_diffrn_ambient_temperature      366.15
_exptl_crystal_density_diffrn    4.280
_[local]_cod_data_source_file    cifdata.txt
_[local]_cod_data_source_block   'global_8642'
_[local]_cod_chemical_formula_sum_orig 'Ba C O3'
_cod_database_code               9010929
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 0.41630 0.75630 0.00790
C 0.25000 0.74470 -0.06960 0.03110
O1 0.25000 0.90000 -0.07600 0.03110
O2 0.46610 0.68140 -0.07790 0.03110