data_[Tl4P2Se8]
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/m]
_cell_length_a [7.0024]
_cell_length_b [7.2157]
_cell_length_c [8.3682]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.0029]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Tl2PSe4]
_chemical_formula_sum '[Tl4 P2 Se8]'
_cell_volume [404.3429]
_cell_formula_units_Z [2]
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  0.2373  0.2500  0.4241  1.0
  Tl  Tl1  2  0.2499  0.2500  0.9489  1.0
  P  P2  2  0.2965  0.7500  0.1971  1.0
  Se  Se3  4  0.4938  0.0055  0.7456  1.0
  Se  Se4  2  0.1079  0.7500  0.3693  1.0
  Se  Se5  2  0.1273  0.7500  0.9272  1.0
]