data_[Li2Si2B2]
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 [P1]
_cell_length_a [3.4071]
_cell_length_b [4.8224]
_cell_length_c [5.2320]
_cell_angle_alpha [80.1576]
_cell_angle_beta [88.1865]
_cell_angle_gamma [72.1332]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiSiB]
_chemical_formula_sum '[Li2 Si2 B2]'
_cell_volume [80.5941]
_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  1  0.3301  0.4954  0.2109  1
  Li  Li1  1  0.6219  0.9245  0.9119  1
  Si  Si2  1  0.0127  0.0083  0.4307  1
  Si  Si3  1  0.3414  0.5145  0.7132  1
  B  B4  1  0.6148  0.7759  0.4156  1
  B  B5  1  0.8969  0.4120  0.5201  1
]