data_[Li2B6C6]
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 [P-6m2]
_cell_length_a [2.7237]
_cell_length_b [2.7237]
_cell_length_c [18.4528]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [Li(BC)3]
_chemical_formula_sum '[Li2 B6 C6]'
_cell_volume [118.5494]
_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  2  0.0000  0.0000  0.4014  1
  B  B1  2  0.3333  0.6667  0.3051  1
  B  B2  2  0.6667  0.3333  0.8787  1
  B  B3  1  0.3333  0.6667  0.0000  1
  B  B4  1  0.6667  0.3333  0.5000  1
  C  C5  2  0.3333  0.6667  0.8780  1
  C  C6  2  0.6667  0.3333  0.3086  1
  C  C7  1  0.3333  0.6667  0.5000  1
  C  C8  1  0.6667  0.3333  0.0000  1
]