data_[Hf4Cu4Pd12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Cu  1.9000  1.3500  0.8200
  Pd  2.2000  1.4000  0.8462
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.5774]
_cell_length_b [7.9527]
_cell_length_c [7.4010]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [HfCuPd3]
_chemical_formula_sum '[Hf4 Cu4 Pd12]'
_cell_volume [328.2761]
_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
[
  Hf  Hf0  4  0.1947  0.7500  0.0073  1
  Cu  Cu1  4  0.0000  0.0000  0.5000  1
  Pd  Pd2  8  0.1192  0.0607  0.8210  1
  Pd  Pd3  4  0.2436  0.7500  0.6415  1
]