data_[Tl6Cd16Bi6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Cd  1.6900  1.5500  1.0900
  Bi  2.0200  1.6000  1.0350
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [5.0660]
_cell_length_b [11.0512]
_cell_length_c [14.7087]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Tl3Cd8Bi3]
_chemical_formula_sum '[Tl6 Cd16 Bi6]'
_cell_volume [823.4746]
_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  4  0.0000  0.0000  0.2040  1.0
  Tl  Tl1  2  0.0000  0.0000  0.5000  1.0
  Cd  Cd2  8  0.0000  0.2704  0.3586  1.0
  Cd  Cd3  8  0.0000  0.3696  0.1711  1.0
  Bi  Bi4  4  0.0000  0.2035  0.0000  1.0
  Bi  Bi5  2  0.0000  0.5000  0.5000  1.0
]