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
;
_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
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 303.805
_exptl_crystal_density_diffrn      4.314
_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
Ba   0.25000   0.41630   1.75490
C   0.25000   0.75700  -0.08100
O1   0.25000   0.90110  -0.08780
O2   0.45950   0.68390  -0.07900
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 0.00730 0.00335 0.00000 0.00000 -0.00029
C 0.00729 0.00922 0.02596 0.00000 0.00000 0.00464
O1 0.01530 0.00802 0.02219 0.00000 0.00000 -0.00145
O2 0.01029 0.01082 0.01696 0.00168 -0.00173 0.00174

