data_[Sc12Ga12Ir8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Ga  1.8100  1.3000  0.7600
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.1037]
_cell_length_b [15.5748]
_cell_length_c [5.3424]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Sc3Ga3Ir2]
_chemical_formula_sum '[Sc12 Ga12 Ir8]'
_cell_volume [591.0784]
_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
[
  Sc  Sc0  8  0.0377  0.6122  0.6115  1
  Sc  Sc1  4  0.1708  0.7500  0.1491  1
  Ga  Ga2  8  0.1802  0.5286  0.0969  1
  Ga  Ga3  4  0.1695  0.2500  0.1541  1
  Ir  Ir4  8  0.1171  0.1173  0.8791  1
]