data_[Ba6H6Se6]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [4.7720]
_cell_length_b [4.7720]
_cell_length_c [23.9228]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [BaHSe]
_chemical_formula_sum '[Ba6 H6 Se6]'
_cell_volume [471.7864]
_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  0.3216  1.0
  Ba  Ba1  3  0.0000  0.0000  0.8201  1.0
  H  H2  3  0.0000  0.0000  0.6628  1.0
  H  H3  3  0.0000  0.0000  0.6953  1.0
  Se  Se4  3  0.0000  0.0000  0.0720  1.0
  Se  Se5  3  0.0000  0.0000  0.5646  1.0
]