data_[Nd2Cu2Pb2S6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Cu  1.9000  1.3500  0.8200
  Pb  2.3300  1.8000  1.1225
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [8.4712]
_cell_length_b [3.9976]
_cell_length_c [8.7185]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.7835]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [NdCuPbS3]
_chemical_formula_sum '[Nd2 Cu2 Pb2 S6]'
_cell_volume [289.0294]
_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  0.3308  0.7500  0.8222  1.0
  Cu  Cu1  2  0.0825  0.2500  0.5822  1.0
  Pb  Pb2  2  0.1786  0.2500  0.2265  1.0
  S  S3  2  0.1049  0.2500  0.8590  1.0
  S  S4  2  0.2053  0.7500  0.5008  1.0
  S  S5  2  0.4272  0.7500  0.1624  1.0
]