data_[Tl4Bi4Se8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Bi  2.0200  1.6000  1.0350
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [9.4406]
_cell_length_b [4.2223]
_cell_length_c [13.3488]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.6805]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [TlBiSe2]
_chemical_formula_sum '[Tl4 Bi4 Se8]'
_cell_volume [501.0109]
_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  2  0.3156  0.2500  0.8683  1.0
  Tl  Tl1  2  0.4491  0.2500  0.6338  1.0
  Bi  Bi2  2  0.0787  0.7500  0.3946  1.0
  Bi  Bi3  2  0.1862  0.7500  0.1076  1.0
  Se  Se4  2  0.0502  0.7500  0.8902  1.0
  Se  Se5  2  0.1654  0.7500  0.6117  1.0
  Se  Se6  2  0.2814  0.2500  0.3813  1.0
  Se  Se7  2  0.4022  0.2500  0.1137  1.0
]