data_[Nd2Pb8S10]
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 [I4/m]
_cell_length_a [9.5214]
_cell_length_b [9.5214]
_cell_length_c [6.0077]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [87]
_chemical_formula_structural [NdPb4S5]
_chemical_formula_sum '[Nd2 Pb8 S10]'
_cell_volume [544.6330]
_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  0.0000  0.0000  0.5000  1.0
  Pb  Pb1  8  0.1038  0.6977  0.0000  1.0
  S  S2  8  0.0998  0.7177  0.5000  1.0
  S  S3  2  0.0000  0.0000  0.0000  1.0
]