data_[Ti12Ni4Pd8]
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 [Cmmm]
_cell_length_a [3.9914]
_cell_length_b [11.9719]
_cell_length_c [7.5112]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Ti3NiPd2]
_chemical_formula_sum '[Ti12 Ni4 Pd8]'
_cell_volume [358.9231]
_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  0.0000  0.1698  0.2365  1
  Ti  Ti1  4  0.0000  0.5000  0.2439  1
  Ni  Ni2  4  0.0000  0.3309  0.0000  1
  Pd  Pd3  4  0.0000  0.3332  0.5000  1
  Pd  Pd4  2  0.0000  0.0000  0.0000  1
  Pd  Pd5  2  0.0000  0.0000  0.5000  1
]