data_[Ba8Bi8Se20]
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
]
_symmetry_space_group_name_H-M [Ima2]
_cell_length_a [20.1408]
_cell_length_b [8.1467]
_cell_length_c [8.0351]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [46]
_chemical_formula_structural [Ba2Bi2Se5]
_chemical_formula_sum '[Ba8 Bi8 Se20]'
_cell_volume [1318.4105]
_cell_formula_units_Z [4]
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  0.1015  0.5315  0.0156  1.0
  Bi  Bi1  4  0.0000  0.0000  0.9895  1.0
  Bi  Bi2  4  0.2500  0.0708  0.0566  1.0
  Se  Se3  8  0.0200  0.2370  0.2478  1.0
  Se  Se4  8  0.1418  0.5898  0.4160  1.0
  Se  Se5  4  0.2500  0.1119  0.4311  1.0
]