data_[Nd12Pb4S24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Pb  2.3300  1.8000  1.1225
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [11.0188]
_cell_length_b [13.7442]
_cell_length_c [6.9606]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Nd3PbS6]
_chemical_formula_sum '[Nd12 Pb4 S24]'
_cell_volume [1054.1359]
_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  0.1878  0.1016  0.9841  1.0
  Nd  Nd1  4  0.0000  0.4041  0.8877  1.0
  Pb  Pb2  4  0.0000  0.1750  0.4957  1.0
  S  S3  8  0.1638  0.4707  0.1835  1.0
  S  S4  8  0.1687  0.2652  0.7026  1.0
  S  S5  4  0.0000  0.0090  0.7414  1.0
  S  S6  4  0.0000  0.2294  0.1202  1.0
]