data_[Ti12Mo3Au3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Mo  2.1600  1.4500  0.7750
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.4353]
_cell_length_b [4.4353]
_cell_length_c [20.7358]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ti4MoAu]
_chemical_formula_sum '[Ti12 Mo3 Au3]'
_cell_volume [353.2588]
_cell_formula_units_Z [3]
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  6  0.0000  0.0000  0.3698  1
  Ti  Ti1  6  0.0000  0.0000  0.8793  1
  Mo  Mo2  3  0.0000  0.0000  0.0000  1
  Au  Au3  3  -0.0000  -0.0000  0.5000  1
]