data_[Ga12Ni20Ir4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ga  1.8100  1.3000  0.7600
  Ni  1.9100  1.3500  0.7400
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [6.8493]
_cell_length_b [6.8493]
_cell_length_c [10.4592]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [Ga3Ni5Ir]
_chemical_formula_sum '[Ga12 Ni20 Ir4]'
_cell_volume [490.6676]
_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
[
  Ga  Ga0  8  0.1175  0.6175  0.5000  1
  Ga  Ga1  4  0.0000  0.0000  0.2500  1
  Ni  Ni2  16  0.2014  0.2986  0.6298  1
  Ni  Ni3  4  0.0000  0.0000  0.0000  1
  Ir  Ir4  4  0.0000  0.5000  0.2500  1
]