data_[Nd4B4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  B  2.0400  0.8500  0.4100
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [7.6501]
_cell_length_b [6.0045]
_cell_length_c [8.9565]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [NdBS3]
_chemical_formula_sum '[Nd4 B4 S12]'
_cell_volume [411.4156]
_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  0.1155  0.4293  0.7572  1.0
  B  B1  4  0.1464  0.9028  0.9284  1.0
  S  S2  4  0.0013  0.9025  0.7694  1.0
  S  S3  4  0.1722  0.6641  0.0525  1.0
  S  S4  4  0.2025  0.6338  0.4585  1.0
]