data_[Ba6H6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [4.3866]
_cell_length_b [4.3866]
_cell_length_c [21.8446]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [BaH]
_chemical_formula_sum '[Ba6 H6]'
_cell_volume [364.0289]
_cell_formula_units_Z [6]
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  3  0.0000  0.0000  0.2985  1.0
  Ba  Ba1  3  0.0000  0.0000  0.7757  1.0
  H  H2  3  0.0000  0.0000  0.0295  1.0
  H  H3  3  0.0000  0.0000  0.4180  1.0
]