data_global
_chemical_name_mineral 'Witherite'
loop_
_publ_author_name
'de Villiers J P R'
_journal_name_full 'American Mineralogist'
_journal_volume 56
_journal_year 1971
_journal_page_first 758
_journal_page_last 767
_publ_section_title
;
 Crystal structures of aragonite, strontianite, and witherite
;
_database_code_amcsd 235
_chemical_formula_sum 'Ba C O3'
_cell_length_a 5.3126
_cell_length_b 8.8958
_cell_length_c 6.4284
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_cell_volume 303.805
_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
Ba   0.25  0.4163  1.7549
C   0.25  0.757  -0.081
O1   0.25  0.9011  -0.0878
O2   0.4595  0.6839  -0.079
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   0.00691  0.0073  0.00335  0.0  0.0  -0.00029
C   0.00729  0.00922  0.02596  0.0  0.0  0.00464
O1   0.0153  0.00802  0.02219  0.0  0.0  -0.00145
O2   0.01029  0.01082  0.01696  0.00168  -0.00173  0.00174