data_[Nd20Tl4Cu8]
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
  Cu  1.9000  1.3500  0.8200
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [8.2159]
_cell_length_b [8.2159]
_cell_length_c [13.2199]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [Nd5TlCu2]
_chemical_formula_sum '[Nd20 Tl4 Cu8]'
_cell_volume [892.3469]
_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  0.1537  0.3463  0.3572  1.0
  Nd  Nd1  4  0.0000  0.0000  0.0000  1.0
  Tl  Tl2  4  0.0000  0.0000  0.2500  1.0
  Cu  Cu3  8  0.1297  0.3703  0.0000  1.0
]