data_[Ti12Zn8Au8]
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 [Cmce]
_cell_length_a [4.5623]
_cell_length_b [7.9527]
_cell_length_c [13.1488]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Ti3(ZnAu)2]
_chemical_formula_sum '[Ti12 Zn8 Au8]'
_cell_volume [477.0733]
_cell_formula_units_Z [4]
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  8  0.0000  0.1639  0.4037  1
  Ti  Ti1  4  0.0000  0.0000  0.0000  1
  Zn  Zn2  8  0.0000  0.0004  0.2011  1
  Au  Au3  8  0.0000  0.1714  0.6174  1
]