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 [P-1]
_cell_length_a [6.4741]
_cell_length_b [6.7320]
_cell_length_c [12.4782]
_cell_angle_alpha [102.2406]
_cell_angle_beta [96.3097]
_cell_angle_gamma [105.3965]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [TlSbSe2]
_chemical_formula_sum '[Tl4 Sb4 Se8]'
_cell_volume [504.3749]
_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  0.0899  0.2763  0.9140  1.0
  Tl  Tl1  2  0.4312  0.6983  0.3351  1.0
  Sb  Sb2  2  0.0362  0.2098  0.4085  1.0
  Sb  Sb3  2  0.3921  0.7920  0.8423  1.0
  Se  Se4  2  0.0215  0.2268  0.1748  1.0
  Se  Se5  2  0.0285  0.1992  0.6397  1.0
  Se  Se6  2  0.3673  0.7742  0.6145  1.0
  Se  Se7  2  0.4226  0.8015  0.0923  1.0
]