data_[Nd3Tl3Ni2]
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 [P-62m]
_cell_length_a [7.7526]
_cell_length_b [7.7526]
_cell_length_c [3.7369]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [189]
_chemical_formula_structural [Nd3Tl3Ni2]
_chemical_formula_sum '[Nd3 Tl3 Ni2]'
_cell_volume [194.5125]
_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  3  0.0000  0.5813  0.5000  1.0
  Tl  Tl1  3  0.0000  0.2407  0.0000  1.0
  Ni  Ni2  2  0.3333  0.6667  0.0000  1.0
]