data_[Nd8Cu4Bi4S20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Cu  1.9000  1.3500  0.8200
  Bi  2.0200  1.6000  1.0350
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [3.9587]
_cell_length_b [16.8134]
_cell_length_c [11.9010]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Nd2CuBiS5]
_chemical_formula_sum '[Nd8 Cu4 Bi4 S20]'
_cell_volume [792.1282]
_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  0.1152  0.3035  1.0
  Nd  Nd1  4  0.0000  0.1161  0.6844  1.0
  Cu  Cu2  4  0.0000  0.4986  0.4868  1.0
  Bi  Bi3  4  0.0000  0.1878  0.9980  1.0
  S  S4  4  0.0000  0.0346  0.0720  1.0
  S  S5  4  0.0000  0.2948  0.6622  1.0
  S  S6  4  0.0000  0.2963  0.3259  1.0
  S  S7  4  0.0000  0.3562  0.9973  1.0
  S  S8  4  0.0000  0.4918  0.2940  1.0
]