#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$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
_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 = 7.2 GPa
;
_chemical_formula_sum 'Ba C O3'
_cell_length_a 5.258
_cell_length_b 5.258
_cell_length_c 5.64
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 135.036
_symmetry_space_group_name_H-M 'P -3 1 c'
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