data_[Nd96Tl24Pb40]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Tl  1.6200  1.9000  1.3325
  Pb  2.3300  1.8000  1.1225
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [18.5679]
_cell_length_b [18.5679]
_cell_length_c [18.5679]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [Nd12Tl3Pb5]
_chemical_formula_sum '[Nd96 Tl24 Pb40]'
_cell_volume [6401.6244]
_cell_formula_units_Z [8]
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  96  0.0178  0.0744  0.6499  1
  Tl  Tl1  24  0.0000  0.2500  0.1250  1
  Pb  Pb2  24  0.0000  0.2500  0.3750  1
  Pb  Pb3  16  0.0000  0.0000  0.0000  1
]