data_[Tl4P8Se24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  P  2.1900  1.0000  0.5500
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [14.4368]
_cell_length_b [13.9977]
_cell_length_c [5.9702]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.2803]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Tl(PSe3)2]
_chemical_formula_sum '[Tl4 P8 Se24]'
_cell_volume [1108.2468]
_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  4  0.0000  0.2526  0.2500  1.0
  P  P1  8  0.2464  0.4153  0.7506  1.0
  Se  Se2  8  0.0929  0.0894  0.0422  1.0
  Se  Se3  8  0.1657  0.2830  0.7640  1.0
  Se  Se4  8  0.1801  0.4436  0.3342  1.0
]