data_[Ba16Si4H2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Si  1.9000  1.1000  0.5400
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [21.0722]
_cell_length_b [4.5505]
_cell_length_c [10.7251]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.5269]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba8Si2H]
_chemical_formula_sum '[Ba16 Si4 H2]'
_cell_volume [1028.0477]
_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  0.0059  0.0000  0.1927  1.0
  Ba  Ba1  4  0.0994  0.5000  0.5512  1.0
  Ba  Ba2  4  0.1481  0.5000  0.9782  1.0
  Ba  Ba3  4  0.2352  0.0000  0.3087  1.0
  Si  Si4  4  0.1528  0.0000  0.7576  1.0
  H  H5  2  0.0000  0.5000  0.0000  1.0
]