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#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9006838.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_9006838
_chemical_name 'Witherite'
loop_
_publ_author_name
'Holl C M'
'Smyth J R'
'Laustsen H M S'
'Jacobsen S D'
'Downs R T'
_journal_name_full "Physics and Chemistry of Minerals"
_journal_volume 27
_journal_year 2000
_journal_page_first 467
_journal_page_last 473
_publ_section_title
;
 Compression of witherite to 8 GPa and the crystal structure of BaCO3 II
 Sample: P = 0.00 GPa
;
_chemical_formula_sum 'Ba C O3'
_cell_length_a 5.316
_cell_length_b 8.892
_cell_length_c 6.428
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 303.851
_symmetry_space_group_name_H-M 'P m c n'
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_Uiso_or_equiv
Ba   0.25000   0.41631   0.75462   0.00914
C   0.25000   0.75630   0.91970   0.01050
O1   0.25000   0.90100   0.91150   0.01580
O2   0.45960   0.68410   0.91940   0.01560