data_[Ti2Al4Pd16]
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 [C2/m]
_cell_length_a [13.6805]
_cell_length_b [4.1047]
_cell_length_c [6.3356]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.8713]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ti(AlPd4)2]
_chemical_formula_sum '[Ti2 Al4 Pd16]'
_cell_volume [332.4251]
_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  2  0.0000  0.5000  0.0000  1.0
  Al  Al1  4  0.2154  0.0000  0.6552  1.0
  Pd  Pd2  4  0.0392  0.0000  0.7313  1.0
  Pd  Pd3  4  0.1074  0.5000  0.4617  1.0
  Pd  Pd4  4  0.1516  0.0000  0.2094  1.0
  Pd  Pd5  4  0.1767  0.5000  0.9303  1.0
]