data_[Ba20As8H8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  As  2.1800  1.1500  0.6600
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [Ima2]
_cell_length_a [22.1250]
_cell_length_b [7.6250]
_cell_length_c [7.2591]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [46]
_chemical_formula_structural [Ba5(AsH)2]
_chemical_formula_sum '[Ba20 As8 H8]'
_cell_volume [1224.6459]
_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  8  0.0119  0.7466  0.2730  1.0
  Ba  Ba1  8  0.1502  0.0685  0.0389  1.0
  Ba  Ba2  4  0.2500  0.5605  0.0552  1.0
  As  As3  8  0.1019  0.0201  0.5159  1.0
  H  H4  4  0.0000  0.0000  0.0267  1.0
  H  H5  4  0.2500  0.6092  0.4263  1.0
]