data_[Nd12Bi4S24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  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 [10.9594]
_cell_length_b [13.8000]
_cell_length_c [7.0127]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Nd3BiS6]
_chemical_formula_sum '[Nd12 Bi4 S24]'
_cell_volume [1060.5862]
_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  8  0.1865  0.1011  0.0177  1.0
  Nd  Nd1  4  0.0000  0.4034  0.1094  1.0
  Bi  Bi2  4  0.0000  0.1768  0.5013  1.0
  S  S3  8  0.1643  0.4719  0.8162  1.0
  S  S4  8  0.1685  0.2653  0.3005  1.0
  S  S5  4  0.0000  0.0089  0.2571  1.0
  S  S6  4  0.0000  0.2300  0.8780  1.0
]