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#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9006847.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_9006847
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 = 7.2 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'
_chemical_name_mineral           Witherite
_symmetry_space_group_name_H-M   'P -3 1 c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   5.258
_cell_length_b                   5.258
_cell_length_c                   5.64
_cell_volume                     135.036
_diffrn_ambient_pressure         7.2e+06
_[local]_cod_chemical_formula_sum_orig 'Ba C O3'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x-y,-y,1/2+z
y,-x+y,-z
-y,-x,1/2-z
-x+y,-x,z
-x,-x+y,1/2+z
-x,-y,-z
-x+y,y,1/2-z
-y,x-y,z
y,x,1/2+z
x-y,x,-z
x,x-y,1/2-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ba 0.66667 0.33333 0.25000
C 0.00000 0.00000 0.25000
O 0.14000 0.86000 0.25000
_cod_database_code 9006847