data_[Ba4Tl12Bi8]
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 [C2/m]
_cell_length_a [17.8422]
_cell_length_b [5.2460]
_cell_length_c [10.6844]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.8078]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [BaTl3Bi2]
_chemical_formula_sum '[Ba4 Tl12 Bi8]'
_cell_volume [900.3260]
_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  0.1426  0.0000  0.0695  1.0
  Tl  Tl1  4  0.0228  0.0000  0.3518  1.0
  Tl  Tl2  4  0.1089  0.5000  0.6132  1.0
  Tl  Tl3  4  0.2147  0.5000  0.4025  1.0
  Bi  Bi4  4  0.0162  0.5000  0.1563  1.0
  Bi  Bi5  4  0.2011  0.0000  0.7956  1.0
]