data_[Tb6Pr2S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tb  1.1000  1.7500  0.9815
  Pr  1.1300  1.8500  1.0600
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [11.1411]
_cell_length_b [4.0222]
_cell_length_c [11.4276]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.6142]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Tb3PrS6]
_chemical_formula_sum '[Tb6 Pr2 S12]'
_cell_volume [485.3076]
_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  0.1611  0.7500  0.0864  1.0
  Tb  Tb1  2  0.3197  0.2500  0.4977  1.0
  Tb  Tb2  2  0.4398  0.7500  0.8322  1.0
  Pr  Pr3  2  0.0483  0.7500  0.6936  1.0
  S  S4  2  0.0825  0.2500  0.9052  1.0
  S  S5  2  0.1175  0.7500  0.4630  1.0
  S  S6  2  0.1954  0.2500  0.2488  1.0
  S  S7  2  0.2632  0.2500  0.7269  1.0
  S  S8  2  0.3961  0.7500  0.0597  1.0
  S  S9  2  0.4778  0.7500  0.6112  1.0
]