data_[Ba8Sn4Bi8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Sn  1.9600  1.4500  0.8300
  Bi  2.0200  1.6000  1.0350
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.8234]
_cell_length_b [22.6522]
_cell_length_c [7.6291]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba2SnBi2]
_chemical_formula_sum '[Ba8 Sn4 Bi8]'
_cell_volume [833.5615]
_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  4  0.0000  0.0349  0.2631  1.0
  Ba  Ba1  4  0.0000  0.1946  0.9301  1.0
  Sn  Sn2  4  0.0000  0.3929  0.0530  1.0
  Bi  Bi3  4  0.0000  0.1856  0.4531  1.0
  Bi  Bi4  4  0.0000  0.4220  0.4351  1.0
]