data_[Ti4Al2Au5]
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 [P2/m]
_cell_length_a [6.9480]
_cell_length_b [2.9624]
_cell_length_c [9.2074]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.4073]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Ti4Al2Au5]
_chemical_formula_sum '[Ti4 Al2 Au5]'
_cell_volume [188.9555]
_cell_formula_units_Z [1]
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  2  0.1710  0.5000  0.8920  1
  Ti  Ti1  2  0.2781  0.5000  0.4443  1
  Al  Al2  2  0.0601  0.0000  0.6356  1
  Au  Au3  2  0.1756  0.0000  0.1621  1
  Au  Au4  2  0.4317  0.0000  0.6926  1
  Au  Au5  1  0.5000  0.0000  0.0000  1
]