data_[Ti12Al4Au4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Al  1.6100  1.2500  0.6750
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.6417]
_cell_length_b [3.9765]
_cell_length_c [5.8478]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.8420]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ti3AlAu]
_chemical_formula_sum '[Ti12 Al4 Au4]'
_cell_volume [336.4274]
_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  4  0.0027  0.0000  0.7527  1.0
  Ti  Ti1  4  0.0982  0.5000  0.0596  1.0
  Ti  Ti2  4  0.1946  0.0000  0.3538  1.0
  Al  Al3  4  0.0992  0.5000  0.5452  1.0
  Au  Au4  4  0.1978  0.0000  0.8414  1.0
]