data_[Nd6Tl1Bi1]
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 [P4/mmm]
_cell_length_a [5.0134]
_cell_length_b [5.0134]
_cell_length_c [9.9328]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Nd6TlBi]
_chemical_formula_sum '[Nd6 Tl1 Bi1]'
_cell_volume [249.6560]
_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  4  0.0000  0.5000  0.2496  1
  Nd  Nd1  1  0.5000  0.5000  0.0000  1
  Nd  Nd2  1  0.5000  0.5000  0.5000  1
  Tl  Tl3  1  0.0000  0.0000  0.5000  1
  Bi  Bi4  1  0.0000  0.0000  0.0000  1
]