data_[Nd20Tl12]
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
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [12.6025]
_cell_length_b [12.6025]
_cell_length_c [6.3582]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [Nd5Tl3]
_chemical_formula_sum '[Nd20 Tl12]'
_cell_volume [1009.8399]
_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  0.0861  0.2174  0.5000  1.0
  Nd  Nd1  4  0.0000  0.5000  0.2500  1.0
  Tl  Tl2  8  0.1600  0.3400  0.0000  1.0
  Tl  Tl3  4  0.0000  0.0000  0.2500  1.0
]