data_[Li2B2Se4]
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 [Pc]
_cell_length_a [4.5270]
_cell_length_b [19.3834]
_cell_length_c [8.2726]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.0200]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [LiBSe2]
_chemical_formula_sum '[Li2 B2 Se4]'
_cell_volume [701.0989]
_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  0.4576  0.0508  0.9531  1
  B  B1  2  0.8068  0.0249  0.7826  1
  Se  Se2  2  0.6231  0.0588  0.2790  1
  Se  Se3  2  0.9430  0.1131  0.8157  1
]