data_[Nd4Cr4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Cr  1.6600  1.4000  0.9400
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.8037]
_cell_length_b [3.7901]
_cell_length_c [13.0409]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [NdCrS3]
_chemical_formula_sum '[Nd4 Cr4 S12]'
_cell_volume [385.7097]
_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  0.0890  0.2500  0.8279  1.0
  Cr  Cr1  4  0.1628  0.7500  0.5513  1.0
  S  S2  4  0.0102  0.7500  0.3939  1.0
  S  S3  4  0.1593  0.7500  0.9941  1.0
  S  S4  4  0.1936  0.2500  0.2126  1.0
]