data_Witherite

_chemical_name_systematic          'Barium carbonate'
_chemical_name_mineral             'Witherite'
_chemical_compound_source          'from Anglesarke, Lancashire, England'
_chemical_formula_structural       'Ba C O3'
_chemical_formula_sum              'Ba O3'

_publ_section_title                
;
Crystal structures of aragonite, strontianite, and witherite
;
_publ_author_name                  'de=Villiers, J P R'
_journal_name_full                 'American Mineralogist'
_journal_coden_ASTM                AMMIAY
_journal_volume                    56
_journal_year                      1971
_journal_page_first                758
_journal_page_last                 766

_cell_length_a                     5.3126(5)
_cell_length_b                     8.8958(5)
_cell_length_c                     6.4284(5)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       303.8
_cell_formula_units_Z              4

_symmetry_space_group_name_H-M     'P m c n'
_symmetry_Int_Tables_number        62
_symmetry_cell_setting             orthorhombic

loop_
_symmetry_equiv_pos_as_xyz         
  'x,y,z'
  '1/2-x,1/2-y,1/2+z'
  '1/2+x,-y,-z'
  '-x,1/2+y,1/2-z'
  '-x,-y,-z'
  '1/2+x,1/2+y,1/2-z'
  '1/2-x,y,z'
  'x,1/2-y,1/2+z'

loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ba2+   2.000
  C4+    4.000
  O2-   -2.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
  Ba1   Ba2+   4 c 0.25 0.41631(5) 0.7549(2) 1.  0 d
  C1    C4+    4 c 0.25 0.7570(12) -0.0810(26) 1.  0 d
  O1    O2-    4 c 0.25 0.9011(8) -0.0878(19) 1.  0 d
  O2    O2-    8 d 0.4595(10) 0.6839(6) -0.0790(14) 1.  0 d

_refine_ls_R_factor_all            0.033