data_[Li4Si8B4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Si  1.9000  1.1000  0.5400
  B  2.0400  0.8500  0.4100
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [9.8801]
_cell_length_b [3.5910]
_cell_length_c [6.1829]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.0416]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [LiSi2B]
_chemical_formula_sum '[Li4 Si8 B4]'
_cell_volume [207.3646]
_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  2  0.0328  0.5000  0.5842  1.0
  Li  Li1  2  0.4160  0.5000  0.8223  1.0
  Si  Si2  2  0.1495  0.5000  0.0671  1.0
  Si  Si3  2  0.2197  0.0000  0.4978  1.0
  Si  Si4  2  0.2360  0.0000  0.8987  1.0
  Si  Si5  2  0.4628  0.5000  0.2749  1.0
  B  B6  2  0.2949  0.5000  0.4053  1.0
  B  B7  2  0.4502  0.0000  0.0963  1.0
]