data_[Ti36In18Au3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  In  1.7800  1.5500  0.9400
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [10.1278]
_cell_length_b [10.1278]
_cell_length_c [12.0940]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Ti12In6Au]
_chemical_formula_sum '[Ti36 In18 Au3]'
_cell_volume [1074.3105]
_cell_formula_units_Z [3]
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  18  0.0510  0.8702  0.8009  1
  Ti  Ti1  18  0.0608  0.2005  0.4084  1
  In  In2  18  0.0272  0.5931  0.7153  1
  Au  Au3  3  0.0000  0.0000  0.0000  1
]