data_[Ba12Si4H2]
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 [P2_1/c]
_cell_length_a [7.5467]
_cell_length_b [8.6173]
_cell_length_c [13.3849]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.5976]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ba6Si2H]
_chemical_formula_sum '[Ba12 Si4 H2]'
_cell_volume [725.0360]
_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  0.1197  0.5373  0.7514  1.0
  Ba  Ba1  4  0.2489  0.1684  0.5653  1.0
  Ba  Ba2  4  0.3909  0.6766  0.5672  1.0
  Si  Si3  4  0.2971  0.6055  0.2518  1.0
  H  H4  2  0.5000  0.0000  0.5000  1.0
]