data_[Tb2Pr4Sc2S12]
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
  Sc  1.3600  1.6000  0.8850
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.6584]
_cell_length_b [7.3028]
_cell_length_c [11.8098]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.3811]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [TbPr2ScS6]
_chemical_formula_sum '[Tb2 Pr4 Sc2 S12]'
_cell_volume [479.5169]
_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  0.0000  0.0000  0.5000  1.0
  Pr  Pr1  4  0.2897  0.5951  0.7522  1.0
  Sc  Sc2  2  0.5000  0.0000  0.0000  1.0
  S  S3  4  0.1203  0.5467  0.2585  1.0
  S  S4  4  0.2553  0.1817  0.0683  1.0
  S  S5  4  0.3975  0.6931  0.0690  1.0
]