data_[Nd12Bi2Pb4Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Bi  2.0200  1.6000  1.0350
  Pb  2.3300  1.8000  1.1225
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [19.2404]
_cell_length_b [4.4350]
_cell_length_c [8.8483]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.0231]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Nd6BiPb2Se3]
_chemical_formula_sum '[Nd12 Bi2 Pb4 Se6]'
_cell_volume [735.6081]
_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  0.0013  0.0000  0.7405  1.0
  Nd  Nd1  4  0.1644  0.5000  0.5899  1.0
  Nd  Nd2  4  0.1704  0.5000  0.0790  1.0
  Bi  Bi3  2  0.0000  0.5000  0.0000  1.0
  Pb  Pb4  4  0.1669  0.0000  0.3337  1.0
  Se  Se5  4  0.1658  0.0000  0.8338  1.0
  Se  Se6  2  0.0000  0.5000  0.5000  1.0
]