data_[Hf4Sc2Pd8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Sc  1.3600  1.6000  0.8850
  Pd  2.2000  1.4000  0.8462
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.6928]
_cell_length_b [7.0528]
_cell_length_c [7.4603]
_cell_angle_alpha [112.6053]
_cell_angle_beta [103.4720]
_cell_angle_gamma [103.6940]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Hf2ScPd4]
_chemical_formula_sum '[Hf4 Sc2 Pd8]'
_cell_volume [250.5222]
_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  1  0.1823  0.6291  0.0703  1.0
  Hf  Hf1  1  0.4043  0.8061  0.7475  1.0
  Hf  Hf2  1  0.4781  0.2767  0.5811  1.0
  Hf  Hf3  1  0.9799  0.2845  0.5845  1.0
  Sc  Sc4  1  0.0340  0.0402  0.1113  1.0
  Sc  Sc5  1  0.6625  0.4664  0.2683  1.0
  Pd  Pd6  1  0.0764  0.8713  0.4248  1.0
  Pd  Pd7  1  0.1924  0.4693  0.3576  1.0
  Pd  Pd8  1  0.2671  0.1918  0.8801  1.0
  Pd  Pd9  1  0.5587  0.0386  0.1776  1.0
  Pd  Pd10  1  0.5956  0.8703  0.4615  1.0
  Pd  Pd11  1  0.6364  0.6201  0.9747  1.0
  Pd  Pd12  1  0.7861  0.2299  0.9067  1.0
  Pd  Pd13  1  0.8963  0.7058  0.7041  1.0
]