data_[Fe6H6Pd6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Fe  1.8300  1.4000  0.8525
  H  2.2000  0.2500  0.0000
  Pd  2.2000  1.4000  0.8462
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [2.7562]
_cell_length_b [2.7562]
_cell_length_c [26.8719]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [FeHPd]
_chemical_formula_sum '[Fe6 H6 Pd6]'
_cell_volume [176.7865]
_cell_formula_units_Z [6]
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
[
  Fe  Fe0  3  0.0000  0.0000  0.1981  1.0
  Fe  Fe1  3  0.0000  0.0000  0.9446  1.0
  Pd  Pd2  3  0.0000  0.0000  0.4447  1.0
  H  H3  3  0.0000  0.0000  0.5669  1.0
  Pd  Pd4  3  0.0000  0.0000  0.6896  1.0
  H  H5  3  0.0000  0.0000  0.8303  1.0
]