data_[Ba1B2H2Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  B  2.0400  0.8500  0.4100
  H  2.2000  0.2500  0.0000
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.7355]
_cell_length_b [6.6161]
_cell_length_c [10.4634]
_cell_angle_alpha [105.4767]
_cell_angle_beta [91.5878]
_cell_angle_gamma [91.3147]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [BaB2(HSe3)2]
_chemical_formula_sum '[Ba1 B2 H2 Se6]'
_cell_volume [315.6626]
_cell_formula_units_Z [1]
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  1  0.0000  0.5000  0.5000  1.0
  B  B1  2  0.4219  0.1996  0.7365  1.0
  H  H2  2  0.3238  0.3227  0.9871  1.0
  Se  Se3  2  0.2606  0.1193  0.8864  1.0
  Se  Se4  2  0.4820  0.9320  0.5950  1.0
  Se  Se5  2  0.4883  0.5232  0.2773  1.0
]