data_[Mg4H4Pd12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  H  2.2000  0.2500  0.0000
  Pd  2.2000  1.4000  0.8462
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [3.9827]
_cell_length_b [8.2289]
_cell_length_c [7.9742]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [MgHPd3]
_chemical_formula_sum '[Mg4 H4 Pd12]'
_cell_volume [261.3386]
_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
[
  Mg  Mg0  4  0.5000  0.2362  0.0293  1.0
  Pd  Pd1  4  0.0000  0.2483  0.2792  1.0
  Pd  Pd2  2  0.0000  0.0000  0.0321  1.0
  Pd  Pd3  2  0.0000  0.0000  0.5274  1.0
  H  H4  2  0.0000  0.0000  0.7886  1.0
  Pd  Pd5  2  0.5000  0.0000  0.2823  1.0
  H  H6  2  0.5000  0.0000  0.5140  1.0
  Pd  Pd7  2  0.5000  0.0000  0.7745  1.0
]