data_[Ga20Ir4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ga  1.8100  1.3000  0.7600
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [Pmc2_1]
_cell_length_a [5.3398]
_cell_length_b [6.6888]
_cell_length_c [11.5437]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [Ga5Ir]
_chemical_formula_sum '[Ga20 Ir4]'
_cell_volume [412.3065]
_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  4  0.2563  0.0724  0.6240  1
  Ga  Ga1  4  0.2578  0.3552  0.8085  1
  Ga  Ga2  2  0.0000  0.2673  0.0164  1
  Ga  Ga3  2  0.0000  0.2915  0.4700  1
  Ga  Ga4  2  0.0000  0.3205  0.2416  1
  Ga  Ga5  2  0.5000  0.0945  0.3537  1
  Ga  Ga6  2  0.5000  0.3603  0.1923  1
  Ga  Ga7  2  0.5000  0.4092  0.5038  1
  Ir  Ir8  2  0.0000  0.0364  0.8176  1
  Ir  Ir9  2  0.5000  0.1985  0.9912  1
]