data_[Tb4Nd6Sc2S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tb  1.1000  1.7500  0.9815
  Nd  1.1400  1.8500  1.2765
  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 [17.3835]
_cell_length_b [3.9276]
_cell_length_c [8.0073]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.5277]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tb2Nd3ScS6]
_chemical_formula_sum '[Tb4 Nd6 Sc2 S12]'
_cell_volume [529.2306]
_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  0.1655  0.0000  0.3320  1.0
  Nd  Nd1  4  0.1684  0.0000  0.8350  1.0
  Nd  Nd2  2  0.0000  0.5000  0.5000  1.0
  Sc  Sc3  2  0.0000  0.5000  0.0000  1.0
  S  S4  4  0.0013  0.0000  0.2297  1.0
  S  S5  4  0.1582  0.5000  0.0879  1.0
  S  S6  4  0.1699  0.5000  0.5758  1.0
]