data_[Nd4Pb1Se1S2]
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
  Se  2.5500  1.1500  1.0133
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [7.3489]
_cell_length_b [4.2215]
_cell_length_c [7.3842]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.2564]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Nd4PbSeS2]
_chemical_formula_sum '[Nd4 Pb1 Se1 S2]'
_cell_volume [216.2647]
_cell_formula_units_Z [1]
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  0.2333  0.0000  0.7256  1.0
  Nd  Nd1  2  0.2505  0.5000  0.2685  1.0
  Pb  Pb2  1  0.5000  0.5000  0.0000  1.0
  Se  Se3  1  0.0000  0.0000  0.0000  1.0
  S  S4  1  0.0000  0.5000  0.5000  1.0
  S  S5  1  0.5000  0.0000  0.5000  1.0
]