data_[Tl12In4Bi4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  In  1.7800  1.5500  0.9400
  Bi  2.0200  1.6000  1.0350
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.0270]
_cell_length_b [10.6062]
_cell_length_c [6.8572]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.5313]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tl3InBi]
_chemical_formula_sum '[Tl12 In4 Bi4]'
_cell_volume [678.3613]
_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
[
  Tl  Tl0  8  0.1682  0.2475  0.1825  1.0
  Tl  Tl1  4  0.0844  0.5000  0.8241  1.0
  In  In2  4  0.0798  0.0000  0.8305  1.0
  Bi  Bi3  4  0.2403  0.0000  0.5061  1.0
]