data_[Ti6Ni6Pd2]
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
  Pd  2.2000  1.4000  0.8462
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [7.1248]
_cell_length_b [7.1248]
_cell_length_c [4.3900]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [Ti3Ni3Pd]
_chemical_formula_sum '[Ti6 Ni6 Pd2]'
_cell_volume [192.9914]
_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  6  0.0869  0.4310  0.7500  1.0
  Ni  Ni1  6  0.0399  0.2231  0.2500  1.0
  Pd  Pd2  2  0.3333  0.6667  0.2500  1.0
]