data_[Ti6Ga4Au6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Ga  1.8100  1.3000  0.7600
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [16.1226]
_cell_length_b [4.0859]
_cell_length_c [4.1898]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.2136]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ti3Ga2Au3]
_chemical_formula_sum '[Ti6 Ga4 Au6]'
_cell_volume [270.7312]
_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  0.1206  0.0000  0.6368  1
  Ti  Ti1  2  0.0000  0.0000  0.0000  1
  Ga  Ga2  4  0.2470  0.0000  0.2647  1
  Au  Au3  4  0.1351  0.5000  0.1196  1
  Au  Au4  2  0.0000  0.5000  0.5000  1
]