data_[Nd8Al4Ni4S20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Al  1.6100  1.2500  0.6750
  Ni  1.9100  1.3500  0.7400
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [3.8934]
_cell_length_b [17.1276]
_cell_length_c [10.9679]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Nd2AlNiS5]
_chemical_formula_sum '[Nd8 Al4 Ni4 S20]'
_cell_volume [731.3955]
_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  0.0000  0.1083  0.6714  1.0
  Nd  Nd1  4  0.0000  0.1215  0.2948  1.0
  Al  Al2  4  0.0000  0.4041  0.4627  1.0
  Ni  Ni3  4  0.0000  0.2552  0.1198  1.0
  S  S4  4  0.0000  0.0448  0.0476  1.0
  S  S5  4  0.0000  0.3033  0.3197  1.0
  S  S6  4  0.0000  0.3077  0.6281  1.0
  S  S7  4  0.0000  0.3559  0.9895  1.0
  S  S8  4  0.0000  0.4921  0.2904  1.0
]