data_[Cu3Ni12Ir1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cu  1.9000  1.3500  0.8200
  Ni  1.9100  1.3500  0.7400
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.5658]
_cell_length_b [3.5658]
_cell_length_c [14.2228]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Cu3Ni12Ir]
_chemical_formula_sum '[Cu3 Ni12 Ir1]'
_cell_volume [180.8451]
_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
[
  Cu  Cu0  2  0.0000  0.0000  0.2534  1
  Cu  Cu1  1  0.0000  0.0000  0.5000  1
  Ni  Ni2  4  0.0000  0.5000  0.1283  1
  Ni  Ni3  4  0.0000  0.5000  0.3763  1
  Ni  Ni4  2  0.5000  0.5000  0.2528  1
  Ni  Ni5  1  0.5000  0.5000  0.0000  1
  Ni  Ni6  1  0.5000  0.5000  0.5000  1
  Ir  Ir7  1  0.0000  0.0000  0.0000  1
]