data_[Tb6Sc4S14]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tb  1.1000  1.7500  0.9815
  Sc  1.3600  1.6000  0.8850
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.4519]
_cell_length_b [3.7582]
_cell_length_c [11.4202]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.3047]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tb3Sc2S7]
_chemical_formula_sum '[Tb6 Sc4 S14]'
_cell_volume [515.4678]
_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  4  0.1961  0.5000  0.7974  1.0
  Tb  Tb1  2  0.0000  0.0000  0.0000  1.0
  Sc  Sc2  4  0.1114  0.0000  0.4292  1.0
  S  S3  4  0.0320  0.0000  0.7756  1.0
  S  S4  4  0.1629  0.5000  0.0540  1.0
  S  S5  4  0.2357  0.5000  0.3626  1.0
  S  S6  2  0.0000  0.5000  0.5000  1.0
]