data_[Mg20Ga4Ir12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Ga  1.8100  1.3000  0.7600
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.1523]
_cell_length_b [9.5641]
_cell_length_c [8.9454]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.3761]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Mg5GaIr3]
_chemical_formula_sum '[Mg20 Ga4 Ir12]'
_cell_volume [738.6760]
_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
[
  Mg  Mg0  8  0.0017  0.2637  0.6649  1
  Mg  Mg1  4  0.0000  0.2702  0.0000  1
  Mg  Mg2  4  0.2307  0.0000  0.5766  1
  Mg  Mg3  4  0.2455  0.5000  0.0777  1
  Ga  Ga4  4  0.2452  0.5000  0.7528  1
  Ir  Ir5  4  0.0015  0.5000  0.8227  1
  Ir  Ir6  4  0.0083  0.0000  0.3022  1
  Ir  Ir7  2  0.0000  0.0000  0.0000  1
  Ir  Ir8  2  0.0000  0.5000  0.5000  1
]