data_[Tl16P8Se24]
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 [P2_1/c]
_cell_length_a [12.5674]
_cell_length_b [9.1831]
_cell_length_c [12.8714]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.7241]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Tl2PSe3]
_chemical_formula_sum '[Tl16 P8 Se24]'
_cell_volume [1459.5188]
_cell_formula_units_Z [8]
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  0.0990  0.1096  0.4314  1
  Tl  Tl1  4  0.1979  0.6803  0.7526  1
  Tl  Tl2  4  0.2936  0.0378  0.9531  1
  Tl  Tl3  4  0.4789  0.6547  0.6903  1
  P  P4  4  0.0042  0.5740  0.4287  1
  P  P5  4  0.4334  0.0787  0.5159  1
  Se  Se6  4  0.0525  0.0663  0.8049  1
  Se  Se7  4  0.1301  0.7380  0.4897  1
  Se  Se8  4  0.1593  0.1670  0.1225  1
  Se  Se9  4  0.3343  0.1218  0.3561  1
  Se  Se10  4  0.3415  0.5241  0.1254  1
  Se  Se11  4  0.4809  0.7214  0.4170  1
]