data_[Ti12Ga8Ir4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Ga  1.8100  1.3000  0.7600
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.6949]
_cell_length_b [5.3847]
_cell_length_c [5.2662]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.5986]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ti3Ga2Ir]
_chemical_formula_sum '[Ti12 Ga8 Ir4]'
_cell_volume [375.8052]
_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
[
  Ti  Ti0  8  0.1651  0.1178  0.5767  1.0
  Ti  Ti1  4  0.0000  0.3596  0.2500  1.0
  Ga  Ga2  8  0.1645  0.3803  0.0372  1.0
  Ir  Ir3  4  0.0000  0.1354  0.7500  1.0
]