data_[Nd4Sc4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  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 [14.2487]
_cell_length_b [3.8317]
_cell_length_c [8.3733]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.0926]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [NdScS3]
_chemical_formula_sum '[Nd4 Sc4 S12]'
_cell_volume [457.0700]
_cell_formula_units_Z [4]
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
[
  Nd  Nd0  4  0.1131  0.5000  0.5929  1.0
  Sc  Sc1  4  0.1784  0.0000  0.1375  1.0
  S  S2  4  0.0413  0.0000  0.3327  1.0
  S  S3  4  0.1430  0.5000  0.9475  1.0
  S  S4  4  0.2446  0.5000  0.3325  1.0
]