data_[Ba12As2Cl6O4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  As  2.1800  1.1500  0.6600
  Cl  3.1600  1.0000  0.7800
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.3818]
_cell_length_b [12.7963]
_cell_length_c [8.0333]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.1580]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba6AsCl3O2]
_chemical_formula_sum '[Ba12 As2 Cl6 O4]'
_cell_volume [721.0344]
_cell_formula_units_Z [2]
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
[
  Ba  Ba0  8  0.2476  0.3178  0.7912  1
  Ba  Ba1  4  0.2055  0.5000  0.2074  1
  As  As2  2  0.0000  0.0000  0.0000  1
  Cl  Cl3  4  0.0000  0.1570  0.5000  1
  Cl  Cl4  2  0.0000  0.5000  0.5000  1
  O  O5  4  0.0000  0.3322  0.0000  1
]