data_[Ti12Al2Pd10]
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 [Immm]
_cell_length_a [3.9575]
_cell_length_b [8.0367]
_cell_length_c [11.8470]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Ti6AlPd5]
_chemical_formula_sum '[Ti12 Al2 Pd10]'
_cell_volume [376.8021]
_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  8  0.0000  0.2541  0.1689  1.0
  Ti  Ti1  4  0.0000  0.2399  0.5000  1.0
  Al  Al2  2  0.0000  0.0000  0.0000  1.0
  Pd  Pd3  4  0.0000  0.0000  0.3289  1.0
  Pd  Pd4  4  0.0000  0.5000  0.3429  1.0
  Pd  Pd5  2  0.0000  0.5000  0.0000  1.0
]