data_1011149
_chemical_name_systematic          'Barium carbonate'
_chemical_name_mineral             'Witherite'
_chemical_compound_source          'natural'
_chemical_formula_structural       'Ba (C O3)'
_chemical_formula_sum              'Ba O3'
_publ_section_title                'The crystal structure of witherite.'
loop_
_publ_author_name
  'Colby, M Y'
  'la=Coste, J B'
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_coden_ASTM                ZEKGAX
_journal_volume                    90
_journal_year                      1935
_journal_page_first                1
_journal_page_last                 7
_cell_length_a                     5.28(2)
_cell_length_b                     8.83(2)
_cell_length_c                     6.39(2)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       297.9
_cell_formula_units_Z              4
_exptl_crystal_density_meas        4.37(2)
_symmetry_space_group_name_H-M     'P m c n S1'
_symmetry_Int_Tables_number        62
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2+x,-y,-z'
  '1/2-x,1/2+y,1/2-z'
  '1/2-x,-y,-z'
  '1/2+x,1/2+y,1/2-z'
  '-x,y,z'
  'x,1/2-y,1/2+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. 0.417 0.002 1.  0 d
  C1    C4+    4 c 0. 0.75 0.155 1.  0 d
  O1    O2-    4 c 0. 0.889 0.155 1.  0 d
  O2    O2-    8 d 0.202 0.68 0.155 1.  0 d