data_[Tb2P2Se8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tb  1.1000  1.7500  0.9815
  P  2.1900  1.0000  0.5500
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.7451]
_cell_length_b [6.9558]
_cell_length_c [8.1036]
_cell_angle_alpha [88.0913]
_cell_angle_beta [87.1596]
_cell_angle_gamma [82.9735]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [TbPSe4]
_chemical_formula_sum '[Tb2 P2 Se8]'
_cell_volume [376.7423]
_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
[
  Tb  Tb0  2  0.2040  0.7097  0.0551  1.0
  P  P1  2  0.3084  0.2565  0.8158  1.0
  Se  Se2  2  0.0850  0.5145  0.7597  1.0
  Se  Se3  2  0.1213  0.0146  0.7850  1.0
  Se  Se4  2  0.3815  0.2777  0.0817  1.0
  Se  Se5  2  0.4198  0.7641  0.3437  1.0
]