data_[Ba4H8Se8]
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 [C2/c]
_cell_length_a [10.7700]
_cell_length_b [5.1594]
_cell_length_c [9.7553]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.0867]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ba(HSe)2]
_chemical_formula_sum '[Ba4 H8 Se8]'
_cell_volume [502.2888]
_cell_formula_units_Z [4]
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  0.0000  0.3109  0.7500  1.0
  H  H1  8  0.1079  0.0324  0.5369  1.0
  Se  Se2  8  0.1566  0.1993  0.1350  1.0
]