data_[Ti1Zn4Au5]
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 [P4/mmm]
_cell_length_a [3.1698]
_cell_length_b [3.1698]
_cell_length_c [16.4788]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [TiZn4Au5]
_chemical_formula_sum '[Ti1 Zn4 Au5]'
_cell_volume [165.5770]
_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  1  0.0000  0.0000  0.0000  1.0
  Zn  Zn1  2  0.0000  0.0000  0.2037  1.0
  Zn  Zn2  2  0.0000  0.0000  0.4020  1.0
  Au  Au3  2  0.5000  0.5000  0.1050  1.0
  Au  Au4  2  0.5000  0.5000  0.3033  1.0
  Au  Au5  1  0.5000  0.5000  0.5000  1.0
]