data_[Ti12Al4Pd24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Al  1.6100  1.2500  0.6750
  Pd  2.2000  1.4000  0.8462
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [8.7662]
_cell_length_b [15.5231]
_cell_length_c [4.6714]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ti3AlPd6]
_chemical_formula_sum '[Ti12 Al4 Pd24]'
_cell_volume [635.6748]
_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  8  0.1657  0.0980  0.9660  1
  Ti  Ti1  4  0.0000  0.4020  0.5736  1
  Al  Al2  4  0.0000  0.2163  0.6233  1
  Pd  Pd3  8  0.1633  0.4529  0.0436  1
  Pd  Pd4  8  0.2479  0.2955  0.8285  1
  Pd  Pd5  4  0.0000  0.0529  0.4579  1
  Pd  Pd6  4  0.0000  0.2964  0.1544  1
]