data_[Tl12In6Bi2]
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 [P2_1/m]
_cell_length_a [10.2288]
_cell_length_b [4.8453]
_cell_length_c [13.7053]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.0266]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Tl6In3Bi]
_chemical_formula_sum '[Tl12 In6 Bi2]'
_cell_volume [645.9207]
_cell_formula_units_Z [2]
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  2  0.0585  0.7500  0.4195  1.0
  Tl  Tl1  2  0.1026  0.2500  0.2459  1.0
  Tl  Tl2  2  0.1529  0.2500  0.8478  1.0
  Tl  Tl3  2  0.3810  0.7500  0.9458  1.0
  Tl  Tl4  2  0.4722  0.2500  0.7798  1.0
  Tl  Tl5  2  0.4769  0.2500  0.3940  1.0
  In  In6  2  0.0997  0.7500  0.0407  1.0
  In  In7  2  0.2685  0.2500  0.5373  1.0
  In  In8  2  0.3144  0.2500  0.1089  1.0
  Bi  Bi9  2  0.2057  0.7500  0.6794  1.0
]