data_[Tl2P1Se5]
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 [P1]
_cell_length_a [6.3985]
_cell_length_b [6.4716]
_cell_length_c [6.9115]
_cell_angle_alpha [93.9878]
_cell_angle_beta [115.3446]
_cell_angle_gamma [110.5981]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Tl2PSe5]
_chemical_formula_sum '[Tl2 P1 Se5]'
_cell_volume [233.7707]
_cell_formula_units_Z [1]
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  1  0.2065  0.5053  0.5435  1.0
  Tl  Tl1  1  0.5779  0.1647  0.5075  1.0
  P  P2  1  0.0544  0.9355  0.8815  1.0
  Se  Se3  1  0.1467  0.3109  0.9700  1.0
  Se  Se4  1  0.4216  0.9097  0.9607  1.0
  Se  Se5  1  0.6876  0.3961  0.0130  1.0
  Se  Se6  1  0.7510  0.7439  0.5403  1.0
  Se  Se7  1  0.9313  0.8110  0.1375  1.0
]