data_global
_chemical_name_mineral '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
;
_database_code_amcsd 0008420
_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
_exptl_crystal_density_diffrn      4.314
_symmetry_space_group_name_H-M 'P m c n'
loop_
_space_group_symop_operation_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   0.41631   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
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Ba 0.00867 0.00871 0.01004 0.00000 0.00000 0.00045
C 0.01150 0.01150 0.00860 0.00000 0.00000 -0.00160
O1 0.01700 0.01010 0.02010 0.00000 0.00000 -0.00160
O2 0.01100 0.01420 0.02160 0.00250 -0.00220 0.00130