data_[Ba12Cd4H8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Cd  1.6900  1.5500  1.0900
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [25.9158]
_cell_length_b [4.5069]
_cell_length_c [7.4386]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.7181]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba3CdH2]
_chemical_formula_sum '[Ba12 Cd4 H8]'
_cell_volume [847.5082]
_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
[
  Ba  Ba0  4  0.0441  0.0000  0.2643  1
  Ba  Ba1  4  0.1058  0.5000  0.8680  1
  Ba  Ba2  4  0.2304  0.0000  0.2218  1
  Cd  Cd3  4  0.1480  0.5000  0.4297  1
  H  H4  4  0.0581  0.0000  0.9189  1
  H  H5  4  0.2090  0.5000  0.0220  1
]