data_[Tl12In8]
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
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [20.4156]
_cell_length_b [4.9891]
_cell_length_c [5.9511]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Tl3In2]
_chemical_formula_sum '[Tl12 In8]'
_cell_volume [606.1507]
_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  0.1971  0.2801  0.2500  1.0
  Tl  Tl1  4  0.0000  0.2819  0.2500  1.0
  In  In2  8  0.0978  0.2172  0.7500  1.0
]