data_[Ti2Zn12Au4]
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 [C2/m]
_cell_length_a [7.6494]
_cell_length_b [4.4612]
_cell_length_c [8.5179]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.3054]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ti(Zn3Au)2]
_chemical_formula_sum '[Ti2 Zn12 Au4]'
_cell_volume [290.1940]
_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  0.0000  0.0000  0.5000  1
  Zn  Zn1  4  0.0152  0.0000  0.8331  1
  Zn  Zn2  4  0.1547  0.5000  0.3389  1
  Zn  Zn3  4  0.1668  0.5000  0.9825  1
  Au  Au4  4  0.1806  0.5000  0.6661  1
]