data_[Ba16Si2H4]
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 [15.7747]
_cell_length_b [9.2735]
_cell_length_c [7.5034]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.8616]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba8SiH2]
_chemical_formula_sum '[Ba16 Si2 H4]'
_cell_volume [1095.1521]
_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  8  0.0957  0.2297  0.7591  1.0
  Ba  Ba1  4  0.1624  0.5000  0.2533  1.0
  Ba  Ba2  4  0.1664  0.0000  0.2789  1.0
  Si  Si3  2  0.0000  0.0000  0.0000  1.0
  H  H4  4  0.1754  0.0000  0.6397  1.0
]