data_[Ti8Ni12Au4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Ni  1.9100  1.3500  0.7400
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.2596]
_cell_length_b [4.3979]
_cell_length_c [7.1733]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.0571]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ti2Ni3Au]
_chemical_formula_sum '[Ti8 Ni12 Au4]'
_cell_volume [331.3202]
_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  4  0.0196  0.5000  0.2118  1
  Ti  Ti1  4  0.1986  0.0000  0.5772  1
  Ni  Ni2  4  0.0389  0.0000  0.6961  1
  Ni  Ni3  4  0.1159  0.5000  0.5995  1
  Ni  Ni4  4  0.2086  0.5000  0.0181  1
  Au  Au5  4  0.1351  0.0000  0.1430  1
]