data_[Li4B8]
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
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.4473]
_cell_length_b [2.9734]
_cell_length_c [4.7332]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.5114]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [LiB2]
_chemical_formula_sum '[Li4 B8]'
_cell_volume [100.2552]
_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  0.1113  0.0000  0.3171  1
  B  B1  4  0.1065  0.5000  0.6838  1
  B  B2  4  0.2166  0.0000  0.8788  1
]