#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9000159.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_9000159
_chemical_name 'Barite'
loop_
_publ_author_name
'Colville A A'
'Staudhammer K'
_journal_name_full "American Mineralogist"
_journal_volume 52
_journal_year 1967
_journal_page_first 1877
_journal_page_last 1880
_publ_section_title
;
 A refinement of the structure of barite
 from Cow Green mine
;
_chemical_formula_sum 'Ba S O4'
_cell_length_a 8.884
_cell_length_b 5.458
_cell_length_c 7.153
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 346.841
_symmetry_space_group_name_H-M 'P n m a'
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'x,1/2-y,z'
  '-x,1/2+y,-z'
  '1/2-x,1/2+y,1/2+z'
  '1/2+x,1/2-y,1/2-z'
  '1/2+x,y,1/2-z'
  '1/2-x,-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   0.18460   0.25000   0.15810   0.00861
S   0.43700   0.75000   0.19140   0.00469
O1   0.58780   0.75000   0.10620   0.01976
O2   0.31920   0.75000   0.05150   0.02064
O3   0.41860   0.97020   0.31900   0.01077