data_[Nd4Ti4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Ti  1.5400  1.4000  0.8517
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.9297]
_cell_length_b [3.7479]
_cell_length_c [13.2562]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [NdTiS3]
_chemical_formula_sum '[Nd4 Ti4 S12]'
_cell_volume [393.9677]
_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  0.0810  0.7500  0.6708  1.0
  Ti  Ti1  4  0.1470  0.2500  0.9514  1.0
  S  S2  4  0.0248  0.2500  0.1153  1.0
  S  S3  4  0.1607  0.2500  0.5083  1.0
  S  S4  4  0.2003  0.7500  0.2884  1.0
]