data_[Nd36Tl18Ni3]
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
  Ni  1.9100  1.3500  0.7400
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [12.5129]
_cell_length_b [12.5129]
_cell_length_c [13.7008]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Nd12Tl6Ni]
_chemical_formula_sum '[Nd36 Tl18 Ni3]'
_cell_volume [1857.7783]
_cell_formula_units_Z [3]
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  18  0.0386  0.1911  0.3894  1
  Nd  Nd1  18  0.0424  0.8530  0.8735  1
  Tl  Tl2  18  0.0042  0.4022  0.2607  1
  Ni  Ni3  3  0.0000  0.0000  0.0000  1
]