data_[Ba12Tl8Bi12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Tl  1.6200  1.9000  1.3325
  Bi  2.0200  1.6000  1.0350
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [5.1448]
_cell_length_b [13.4305]
_cell_length_c [18.2485]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Ba3Tl2Bi3]
_chemical_formula_sum '[Ba12 Tl8 Bi12]'
_cell_volume [1260.9158]
_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  0.0000  0.0548  0.6123  1.0
  Ba  Ba1  4  0.0000  0.3217  0.7500  1.0
  Tl  Tl2  8  0.0000  0.2293  0.1056  1.0
  Bi  Bi3  8  0.0000  0.3854  0.5319  1.0
  Bi  Bi4  4  0.0000  0.4059  0.2500  1.0
]