data_[Ti20Ga8Au8]
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
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [13.9248]
_cell_length_b [6.6813]
_cell_length_c [6.7438]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Ti5(GaAu)2]
_chemical_formula_sum '[Ti20 Ga8 Au8]'
_cell_volume [627.4169]
_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  16  0.1295  0.1834  0.3311  1
  Ti  Ti1  4  0.0000  0.0000  0.0000  1
  Ga  Ga2  8  0.0000  0.1269  0.6307  1
  Au  Au3  8  0.2157  0.0000  0.0000  1
]