data_[Nd16Tl8Bi4]
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
  Bi  2.0200  1.6000  1.0350
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [9.6741]
_cell_length_b [9.6741]
_cell_length_c [9.6938]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [Nd4Tl2Bi]
_chemical_formula_sum '[Nd16 Tl8 Bi4]'
_cell_volume [907.2171]
_cell_formula_units_Z [4]
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  16  0.0721  0.1782  0.8065  1.0
  Tl  Tl1  8  0.1256  0.2500  0.1250  1.0
  Bi  Bi2  4  0.0000  0.0000  0.5000  1.0
]