data_[Ba2H8Se6]
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 [Pmc2_1]
_cell_length_a [4.6264]
_cell_length_b [9.2080]
_cell_length_c [8.5051]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [BaH4Se3]
_chemical_formula_sum '[Ba2 H8 Se6]'
_cell_volume [362.3217]
_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  2  0.0000  0.4187  0.2607  1
  H  H1  4  0.2296  0.1360  0.7929  1
  H  H2  2  0.5000  0.0158  0.4485  1
  H  H3  2  0.5000  0.2072  0.5993  1
  Se  Se4  2  0.0000  0.2289  0.8694  1
  Se  Se5  2  0.5000  0.1786  0.4274  1
  Se  Se6  2  0.5000  0.4627  0.0009  1
]