data_[Tb24P3Se12S9]
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
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [7.9969]
_cell_length_b [7.9969]
_cell_length_c [19.9924]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Tb8PSe4S3]
_chemical_formula_sum '[Tb24 P3 Se12 S9]'
_cell_volume [1107.2422]
_cell_formula_units_Z [3]
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  18  0.0031  0.5016  0.7419  1.0
  Tb  Tb1  6  0.0000  0.0000  0.2583  1.0
  P  P2  3  0.0000  0.0000  0.0000  1.0
  Se  Se3  9  0.0000  0.5000  0.5000  1.0
  Se  Se4  3  -0.0000  -0.0000  0.5000  1.0
  S  S5  9  0.0000  0.5000  0.0000  1.0
]