data_[Ti12Fe2Pd2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Fe  1.8300  1.4000  0.8525
  Pd  2.2000  1.4000  0.8462
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [5.5899]
_cell_length_b [8.7523]
_cell_length_c [5.2188]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.7942]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ti6FePd]
_chemical_formula_sum '[Ti12 Fe2 Pd2]'
_cell_volume [251.6043]
_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  0.1231  0.2182  0.7566  1.0
  Ti  Ti1  4  0.2429  0.0000  0.4241  1.0
  Fe  Fe2  2  0.0000  0.0000  0.0000  1.0
  Pd  Pd3  2  0.0000  0.5000  0.0000  1.0
]