data_[Nd1Y2Cu3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Y  1.2200  1.8000  1.0400
  Cu  1.9000  1.3500  0.8200
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.5196]
_cell_length_b [3.5196]
_cell_length_c [10.6663]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [NdY2Cu3]
_chemical_formula_sum '[Nd1 Y2 Cu3]'
_cell_volume [132.1309]
_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  1  0.5000  0.5000  0.5000  1.0
  Y  Y1  2  0.5000  0.5000  0.1625  1.0
  Cu  Cu2  2  0.0000  0.0000  0.3215  1.0
  Cu  Cu3  1  0.0000  0.0000  0.0000  1.0
]