data_[Nd2Bi6S12]
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 [P2_1/m]
_cell_length_a [11.7091]
_cell_length_b [4.0343]
_cell_length_c [11.7102]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.5294]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Nd(BiS2)3]
_chemical_formula_sum '[Nd2 Bi6 S12]'
_cell_volume [530.3062]
_cell_formula_units_Z [2]
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  2  0.3110  0.2500  0.9599  1.0
  Bi  Bi1  2  0.0936  0.7500  0.1540  1.0
  Bi  Bi2  2  0.1653  0.2500  0.5677  1.0
  Bi  Bi3  2  0.4800  0.7500  0.6968  1.0
  S  S4  2  0.0873  0.7500  0.4108  1.0
  S  S5  2  0.1122  0.7500  0.9315  1.0
  S  S6  2  0.2500  0.2500  0.1921  1.0
  S  S7  2  0.2794  0.7500  0.7627  1.0
  S  S8  2  0.3851  0.2500  0.5361  1.0
  S  S9  2  0.4630  0.7500  0.1066  1.0
]