data_[Nd12Pb2Se4S6]
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 [C2/m]
_cell_length_a [18.4378]
_cell_length_b [4.1743]
_cell_length_c [8.5087]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.9556]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Nd6PbSe2S3]
_chemical_formula_sum '[Nd12 Pb2 Se4 S6]'
_cell_volume [635.5360]
_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  4  0.0024  0.0000  0.7303  1
  Nd  Nd1  4  0.1616  0.5000  0.5934  1
  Nd  Nd2  4  0.1736  0.5000  0.0713  1
  Pb  Pb3  2  0.0000  0.5000  0.0000  1
  Se  Se4  4  0.1695  0.0000  0.3360  1
  S  S5  4  0.1654  0.0000  0.8286  1
  S  S6  2  0.0000  0.5000  0.5000  1
]