data_[Tl36In3Bi21]
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 [R-3m]
_cell_length_a [14.1106]
_cell_length_b [14.1106]
_cell_length_c [11.5980]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Tl12InBi7]
_chemical_formula_sum '[Tl36 In3 Bi21]'
_cell_volume [1999.8817]
_cell_formula_units_Z [3]
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  18  0.0000  0.2574  0.5000  1.0
  Tl  Tl1  18  0.0849  0.1698  0.2487  1.0
  In  In2  3  0.0000  0.0000  0.0000  1.0
  Bi  Bi3  18  0.0656  0.5328  0.6191  1.0
  Bi  Bi4  3  0.0000  0.0000  0.5000  1.0
]