data_[Li2B2Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  B  2.0400  0.8500  0.4100
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.8885]
_cell_length_b [6.8773]
_cell_length_c [7.3270]
_cell_angle_alpha [100.3477]
_cell_angle_beta [92.5653]
_cell_angle_gamma [90.6340]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LiBSe3]
_chemical_formula_sum '[Li2 B2 Se6]'
_cell_volume [242.0351]
_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
[
  Li  Li0  2  0.2321  0.3033  0.4317  1.0
  B  B1  2  0.2257  0.7567  0.1757  1.0
  Se  Se2  2  0.0081  0.0148  0.8365  1.0
  Se  Se3  2  0.2583  0.6895  0.4213  1.0
  Se  Se4  2  0.3789  0.6293  0.9447  1.0
]