data_[Nd4Tl5Ni2]
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 [P2/m]
_cell_length_a [8.1070]
_cell_length_b [3.6873]
_cell_length_c [9.7925]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.0038]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Nd4Tl5Ni2]
_chemical_formula_sum '[Nd4 Tl5 Ni2]'
_cell_volume [292.0090]
_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  2  0.1848  0.5000  0.8389  1.0
  Nd  Nd1  2  0.2132  0.5000  0.4309  1.0
  Tl  Tl2  2  0.1528  0.0000  0.1394  1.0
  Tl  Tl3  2  0.4491  0.0000  0.6648  1.0
  Tl  Tl4  1  0.5000  0.0000  0.0000  1.0
  Ni  Ni5  2  0.0704  0.0000  0.6248  1.0
]