data_[Ni1H2Pd1]
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 [P3m1]
_cell_length_a [2.8911]
_cell_length_b [2.8911]
_cell_length_c [4.6328]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [NiH2Pd]
_chemical_formula_sum '[Ni1 H2 Pd1]'
_cell_volume [33.5352]
_cell_formula_units_Z [1]
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  1  0.6667  0.3333  0.6796  1
  Pd  Pd1  1  0.3333  0.6667  0.1951  1
  H  H2  1  0.3333  0.6667  0.6097  1
  H  H3  1  0.6667  0.3333  0.0345  1
]