data_[Tl5In3Se8]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P-42m]
_cell_length_a [8.2866]
_cell_length_b [8.2866]
_cell_length_c [7.0110]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [111]
_chemical_formula_structural [Tl5In3Se8]
_chemical_formula_sum '[Tl5 In3 Se8]'
_cell_volume [481.4338]
_cell_formula_units_Z [1]
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  0.0000  0.5000  0.0000  1.0
  Tl  Tl1  2  0.0000  0.5000  0.5000  1.0
  Tl  Tl2  1  0.0000  0.0000  0.5000  1.0
  In  In3  1  0.0000  0.0000  0.0000  1.0
  In  In4  1  0.5000  0.5000  0.0000  1.0
  In  In5  1  0.5000  0.5000  0.5000  1.0
  Se  Se6  4  0.1738  0.1738  0.7584  1.0
  Se  Se7  4  0.3296  0.3296  0.2502  1.0
]