data_[Ti4Si4Pd4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Si  1.9000  1.1000  0.5400
  Pd  2.2000  1.4000  0.8462
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.3685]
_cell_length_b [3.7828]
_cell_length_c [7.4632]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [TiSiPd]
_chemical_formula_sum '[Ti4 Si4 Pd4]'
_cell_volume [179.7958]
_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  4  0.0299  0.2500  0.3237  1.0
  Si  Si1  4  0.2451  0.7500  0.1259  1.0
  Pd  Pd2  4  0.1463  0.2500  0.9374  1.0
]