data_[Ca4H12Pd4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  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 [12.2604]
_cell_length_b [4.9883]
_cell_length_c [3.9758]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.8279]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CaH3Pd]
_chemical_formula_sum '[Ca4 H12 Pd4]'
_cell_volume [242.6136]
_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
[
  Ca  Ca0  4  0.1543  0.5000  0.7375  1.0
  H  H1  8  0.1792  0.2573  0.2218  1.0
  H  H2  4  0.0000  0.2165  0.5000  1.0
  Pd  Pd3  4  0.0901  0.0000  0.3026  1.0
]