data_[Ti4Zn2Au16]
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 [13.8086]
_cell_length_b [4.6085]
_cell_length_c [7.0043]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.4022]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ti2ZnAu8]
_chemical_formula_sum '[Ti4 Zn2 Au16]'
_cell_volume [388.3187]
_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  4  0.2119  0.0000  0.6547  1.0
  Zn  Zn1  2  0.0000  0.5000  0.0000  1.0
  Au  Au2  4  0.0302  0.0000  0.7227  1.0
  Au  Au3  4  0.1132  0.5000  0.4330  1.0
  Au  Au4  4  0.1517  0.0000  0.1991  1.0
  Au  Au5  4  0.1715  0.5000  0.8946  1.0
]