data_[Ba4Bi4Se6O4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Bi  2.0200  1.6000  1.0350
  Se  2.5500  1.1500  1.0133
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.1146]
_cell_length_b [4.2306]
_cell_length_c [14.2493]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.6037]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ba2Bi2Se3O2]
_chemical_formula_sum '[Ba4 Bi4 Se6 O4]'
_cell_volume [501.8785]
_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  4  0.1074  0.0090  0.9023  1.0
  Bi  Bi1  4  0.3622  0.5048  0.8134  1.0
  Se  Se2  4  0.2273  0.0034  0.6406  1.0
  Se  Se3  2  0.5000  0.0000  0.0000  1.0
  O  O4  4  0.1530  0.5061  0.8139  1.0
]