data_[Tl4P4Se8]
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]
_cell_length_a [8.3190]
_cell_length_b [4.8877]
_cell_length_c [12.3416]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.1370]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [TlPSe2]
_chemical_formula_sum '[Tl4 P4 Se8]'
_cell_volume [486.6264]
_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  0.0439  0.7603  0.3416  1.0
  Tl  Tl1  2  0.3826  0.3373  0.8282  1.0
  P  P2  2  0.1384  0.5881  0.0909  1.0
  P  P3  2  0.4318  0.0651  0.5927  1.0
  Se  Se4  2  0.0696  0.7694  0.9099  1.0
  Se  Se5  2  0.2006  0.8299  0.5969  1.0
  Se  Se6  2  0.3631  0.2365  0.4109  1.0
  Se  Se7  2  0.3720  0.3651  0.0853  1.0
]