data_[Ti2Pd6Au1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Pd  2.2000  1.4000  0.8462
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [P-62m]
_cell_length_a [7.6049]
_cell_length_b [7.6049]
_cell_length_c [2.8244]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [189]
_chemical_formula_structural [Ti2Pd6Au]
_chemical_formula_sum '[Ti2 Pd6 Au1]'
_cell_volume [141.4619]
_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  0.3333  0.6667  0.0000  1
  Pd  Pd1  3  0.0000  0.3162  0.0000  1
  Pd  Pd2  3  0.0000  0.6344  0.5000  1
  Au  Au3  1  0.0000  0.0000  0.5000  1
]