data_[Hf2Si2Pd12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Si  1.9000  1.1000  0.5400
  Pd  2.2000  1.4000  0.8462
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.7806]
_cell_length_b [5.5398]
_cell_length_c [7.1959]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.3783]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [HfSiPd6]
_chemical_formula_sum '[Hf2 Si2 Pd12]'
_cell_volume [280.2371]
_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
[
  Hf  Hf0  2  0.0000  0.5000  0.5000  1
  Si  Si1  2  0.0000  0.0000  0.0000  1
  Pd  Pd2  8  0.1728  0.2555  0.2888  1
  Pd  Pd3  4  0.1769  0.5000  0.9541  1
]