data_[Li12Se20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [5.3618]
_cell_length_b [16.4385]
_cell_length_c [8.8566]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.2498]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Li3Se5]
_chemical_formula_sum '[Li12 Se20]'
_cell_volume [765.6270]
_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  0.0906  0.2278  0.9699  1
  Li  Li1  4  0.4935  0.1475  0.4618  1
  Li  Li2  2  0.1497  0.5000  0.7422  1
  Li  Li3  2  0.2090  0.0000  0.2180  1
  Se  Se4  4  0.1415  0.4218  0.1650  1
  Se  Se5  4  0.1571  0.2331  0.2664  1
  Se  Se6  4  0.2234  0.3350  0.7685  1
  Se  Se7  4  0.4086  0.1145  0.9047  1
  Se  Se8  2  0.2864  0.0000  0.5046  1
  Se  Se9  2  0.3254  0.5000  0.4558  1
]