data_[Ni4H4Pd12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ni  1.9100  1.3500  0.7400
  H  2.2000  0.2500  0.0000
  Pd  2.2000  1.4000  0.8462
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.3597]
_cell_length_b [2.7703]
_cell_length_c [8.7129]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.3234]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [NiHPd3]
_chemical_formula_sum '[Ni4 H4 Pd12]'
_cell_volume [242.2828]
_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
[
  Ni  Ni0  4  0.0351  0.5000  0.3838  1.0
  Pd  Pd1  4  0.0943  0.0000  0.1560  1.0
  Pd  Pd2  4  0.1395  0.5000  0.8847  1.0
  Pd  Pd3  4  0.1951  0.0000  0.6106  1.0
  H  H4  4  0.2397  0.5000  0.1554  1.0
]