data_[Li4B4Se8]
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 [C2/m]
_cell_length_a [9.3052]
_cell_length_b [4.1618]
_cell_length_c [9.1750]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.8418]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [LiBSe2]
_chemical_formula_sum '[Li4 B4 Se8]'
_cell_volume [332.0675]
_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
[
  Li  Li0  4  0.2196  0.5000  0.2790  1
  B  B1  4  0.0000  0.3065  0.0000  1
  Se  Se2  4  0.0426  0.0000  0.8522  1
  Se  Se3  4  0.1338  0.5000  0.5293  1
]