data_[Nd2Cu5Ir5]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Cu  1.9000  1.3500  0.8200
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [Pmmm]
_cell_length_a [4.1116]
_cell_length_b [5.3529]
_cell_length_c [9.0404]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [47]
_chemical_formula_structural [Nd2(CuIr)5]
_chemical_formula_sum '[Nd2 Cu5 Ir5]'
_cell_volume [198.9712]
_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  0.0000  0.0000  0.5000  1
  Nd  Nd1  1  0.0000  0.5000  0.0000  1
  Cu  Cu2  2  0.0000  0.0000  0.1654  1
  Cu  Cu3  2  0.0000  0.5000  0.3324  1
  Cu  Cu4  1  0.5000  0.0000  0.0000  1
  Ir  Ir5  4  0.5000  0.2460  0.2482  1
  Ir  Ir6  1  0.5000  0.5000  0.5000  1
]