#------------------------------------------------------------------------------
#$Date: 2009-11-18 16:56:34 +0200 (Wed, 18 Nov 2009) $
#$Revision: 858 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9006845.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_9006845
loop_
_publ_author_name
'Holl C M'
'Smyth J R'
'Laustsen H M S'
'Jacobsen S D'
'Downs R T'
_publ_section_title
;
 Compression of witherite to 8 GPa and the crystal structure of BaCO3 II
 Sample: P = 6.20 GPa
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              467
_journal_page_last               473
_journal_volume                  27
_journal_year                    2000
_chemical_formula_sum            'C Ba O3'
_[local]_cod_chemical_formula_sum_orig 'Ba C O3'
_chemical_name_mineral           Witherite
_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                   5.255
_cell_length_b                   8.852
_cell_length_c                   5.838
_cell_volume                     271.568
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 0.75600 0.01000
C 0.25000 0.76200 0.89500 0.02100
O1 0.25000 0.90100 0.88300 0.01100
O2 0.46200 0.68200 0.90000 0.01300