data_[Ba8H2Pd2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  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 [16.7381]
_cell_length_b [4.5324]
_cell_length_c [7.7442]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.3875]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba4HPd]
_chemical_formula_sum '[Ba8 H2 Pd2]'
_cell_volume [521.6589]
_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
[
  Ba  Ba0  4  0.1133  0.5000  0.9516  1.0
  Ba  Ba1  4  0.1189  0.0000  0.4475  1.0
  H  H2  2  0.0000  0.0000  0.0000  1.0
  Pd  Pd3  2  0.0000  0.5000  0.5000  1.0
]