data_[Na4Nd8Al4S20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Nd  1.1400  1.8500  1.2765
  Al  1.6100  1.2500  0.6750
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [3.9008]
_cell_length_b [17.0579]
_cell_length_c [11.9689]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [NaNd2AlS5]
_chemical_formula_sum '[Na4 Nd8 Al4 S20]'
_cell_volume [796.3949]
_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
[
  Na  Na0  4  0.0000  0.1925  0.0307  1.0
  Nd  Nd1  4  0.0000  0.1208  0.6853  1.0
  Nd  Nd2  4  0.0000  0.1360  0.3324  1.0
  Al  Al3  4  0.0000  0.4520  0.4265  1.0
  S  S4  4  0.0000  0.0207  0.0211  1.0
  S  S5  4  0.0000  0.2922  0.6980  1.0
  S  S6  4  0.0000  0.3293  0.3565  1.0
  S  S7  4  0.0000  0.3509  0.0132  1.0
  S  S8  4  0.0000  0.4877  0.7604  1.0
]