data_[Nd12Cu4Ir4]
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 [C2/m]
_cell_length_a [10.4731]
_cell_length_b [6.7852]
_cell_length_c [8.1079]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.2938]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Nd3CuIr]
_chemical_formula_sum '[Nd12 Cu4 Ir4]'
_cell_volume [529.2019]
_cell_formula_units_Z [4]
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  4  0.0073  0.0000  0.2506  1.0
  Nd  Nd1  4  0.1817  0.5000  0.3263  1.0
  Nd  Nd2  4  0.1971  0.5000  0.8588  1.0
  Cu  Cu3  4  0.0000  0.3156  0.5000  1.0
  Ir  Ir4  4  0.0000  0.2932  0.0000  1.0
]