data_[Ti4Zn2Au6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Zn  1.6500  1.3500  0.8800
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [4.5745]
_cell_length_b [4.5745]
_cell_length_c [11.2556]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Ti2ZnAu3]
_chemical_formula_sum '[Ti4 Zn2 Au6]'
_cell_volume [203.9835]
_cell_formula_units_Z [2]
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  0.3333  0.6667  0.1743  1
  Ti  Ti1  1  0.0000  0.0000  0.0000  1
  Ti  Ti2  1  0.0000  0.0000  0.5000  1
  Zn  Zn3  2  0.3333  0.6667  0.6691  1
  Au  Au4  2  0.0000  0.0000  0.2498  1
  Au  Au5  2  0.3333  0.6667  0.4205  1
  Au  Au6  2  0.3333  0.6667  0.9267  1
]