data_[Li8B16C16]
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
  C  2.5500  0.7000  0.3000
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [15.5948]
_cell_length_b [2.6885]
_cell_length_c [9.4249]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.7005]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Li(BC)2]
_chemical_formula_sum '[Li8 B16 C16]'
_cell_volume [376.4456]
_cell_formula_units_Z [8]
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  0.0047  0.0000  0.0265  1
  Li  Li1  2  0.2493  0.5000  0.3826  1
  Li  Li2  2  0.4974  0.5000  0.4758  1
  Li  Li3  2  0.4994  0.0000  0.7484  1
  B  B4  2  0.1178  0.5000  0.6371  1
  B  B5  2  0.1187  0.0000  0.8890  1
  B  B6  2  0.1228  0.0000  0.3892  1
  B  B7  2  0.1322  0.5000  0.1447  1
  B  B8  2  0.3711  0.0000  0.3535  1
  B  B9  2  0.3762  0.5000  0.1096  1
  B  B10  2  0.3780  0.5000  0.6096  1
  B  B11  2  0.3832  0.0000  0.8625  1
  C  C12  2  0.1123  0.0000  0.7204  1
  C  C13  2  0.1190  0.5000  0.9747  1
  C  C14  2  0.1191  0.5000  0.4735  1
  C  C15  2  0.1332  0.0000  0.2312  1
  C  C16  2  0.3707  0.5000  0.2701  1
  C  C17  2  0.3758  0.0000  0.5216  1
  C  C18  2  0.3826  0.0000  0.0267  1
  C  C19  2  0.3866  0.5000  0.7783  1
]