data_[Ca2H2Pd6]
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 [Pmn2_1]
_cell_length_a [5.9220]
_cell_length_b [4.1718]
_cell_length_c [5.9245]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [CaHPd3]
_chemical_formula_sum '[Ca2 H2 Pd6]'
_cell_volume [146.3692]
_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
[
  Ca  Ca0  2  0.0000  0.5003  0.1699  1.0
  Pd  Pd1  4  0.2477  0.0005  0.4215  1.0
  H  H2  2  0.0000  0.0469  0.7336  1.0
  Pd  Pd3  2  0.0000  0.4981  0.6693  1.0
]