data_[Tl4Sb4Se8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Sb  2.0500  1.4500  0.8300
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [9.2541]
_cell_length_b [4.1524]
_cell_length_c [13.0253]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.0710]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [TlSbSe2]
_chemical_formula_sum '[Tl4 Sb4 Se8]'
_cell_volume [473.0479]
_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  0.0571  0.7500  0.3592  1.0
  Tl  Tl1  2  0.3161  0.2500  0.8618  1.0
  Sb  Sb2  2  0.1837  0.7500  0.1080  1.0
  Sb  Sb3  2  0.4193  0.2500  0.6084  1.0
  Se  Se4  2  0.0596  0.7500  0.8957  1.0
  Se  Se5  2  0.2106  0.7500  0.6077  1.0
  Se  Se6  2  0.3480  0.2500  0.3963  1.0
  Se  Se7  2  0.3900  0.2500  0.1175  1.0
]