data_[Nd2Bi2S6]
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 [8.0066]
_cell_length_b [4.0229]
_cell_length_c [8.0210]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.6417]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [NdBiS3]
_chemical_formula_sum '[Nd2 Bi2 S6]'
_cell_volume [258.2478]
_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  0.3800  0.7500  0.2201  1
  Bi  Bi1  2  0.1515  0.2500  0.6720  1
  S  S2  2  0.1200  0.2500  0.3271  1
  S  S3  2  0.3225  0.2500  0.9784  1
  S  S4  2  0.3809  0.7500  0.6044  1
]