data_[Mg2H6Pd12]
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 [P2_1/m]
_cell_length_a [9.1321]
_cell_length_b [2.8550]
_cell_length_c [9.4006]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.5473]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Mg(HPd2)3]
_chemical_formula_sum '[Mg2 H6 Pd12]'
_cell_volume [237.2345]
_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
[
  Mg  Mg0  2  0.0491  0.7500  0.6592  1.0
  Pd  Pd1  2  0.0924  0.2500  0.9134  1.0
  Pd  Pd2  2  0.1769  0.2500  0.2113  1.0
  H  H3  2  0.1817  0.7500  0.0730  1.0
  Pd  Pd4  2  0.2253  0.7500  0.4743  1.0
  Pd  Pd5  2  0.3166  0.2500  0.7612  1.0
  H  H6  2  0.3621  0.2500  0.5822  1.0
  Pd  Pd7  2  0.3787  0.7500  0.0475  1.0
  H  H8  2  0.4657  0.2500  0.1670  1.0
  Pd  Pd9  2  0.4684  0.2500  0.3617  1.0
]