data_[Nd3Tl1Zn2]
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
  Zn  1.6500  1.3500  0.8800
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.6716]
_cell_length_b [3.6716]
_cell_length_c [11.8807]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Nd3TlZn2]
_chemical_formula_sum '[Nd3 Tl1 Zn2]'
_cell_volume [160.1625]
_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  0.0000  0.0000  0.3116  1.0
  Nd  Nd1  1  0.0000  0.0000  0.0000  1.0
  Tl  Tl2  1  0.5000  0.5000  0.5000  1.0
  Zn  Zn3  2  0.5000  0.5000  0.1518  1.0
]