data_[Ti4Zn5Au2]
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 [P2/m]
_cell_length_a [6.9649]
_cell_length_b [2.7308]
_cell_length_c [9.3888]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.1034]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Ti4Zn5Au2]
_chemical_formula_sum '[Ti4 Zn5 Au2]'
_cell_volume [178.1154]
_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  2  0.1486  0.5000  0.8989  1.0
  Ti  Ti1  2  0.2933  0.5000  0.4491  1.0
  Zn  Zn2  2  0.2107  0.0000  0.1638  1.0
  Zn  Zn3  2  0.4387  0.0000  0.7133  1.0
  Zn  Zn4  1  0.5000  0.0000  0.0000  1.0
  Au  Au5  2  0.0588  0.0000  0.6451  1.0
]