data_[B6Se9]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  B  2.0400  0.8500  0.4100
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P6mm]
_cell_length_a [8.4341]
_cell_length_b [8.4341]
_cell_length_c [17.6540]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [183]
_chemical_formula_structural [B2Se3]
_chemical_formula_sum '[B6 Se9]'
_cell_volume [1087.5616]
_cell_formula_units_Z [3]
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
[
  B  B0  6  0.1169  0.5584  0.5200  1
  Se  Se1  6  0.2107  0.4214  0.4506  1
  Se  Se2  2  0.3333  0.6667  0.6009  1
  Se  Se3  1  0.0000  0.0000  0.4745  1
]