data_[Tb8P8Se8]
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 [Pnma]
_cell_length_a [5.5363]
_cell_length_b [5.4834]
_cell_length_c [17.3055]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [TbPSe]
_chemical_formula_sum '[Tb8 P8 Se8]'
_cell_volume [525.3615]
_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
[
  Tb  Tb0  4  0.0145  0.7500  0.3598  1
  Tb  Tb1  4  0.0157  0.2500  0.1312  1
  P  P2  8  0.2006  0.0414  0.5028  1
  Se  Se3  4  0.0116  0.7500  0.1844  1
  Se  Se4  4  0.0143  0.2500  0.3100  1
]