data_[Li4B6C6]
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 [P6_322]
_cell_length_a [4.7034]
_cell_length_b [4.7034]
_cell_length_c [7.2485]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [182]
_chemical_formula_structural [Li2(BC)3]
_chemical_formula_sum '[Li4 B6 C6]'
_cell_volume [138.8661]
_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  0.2500  1
  Li  Li1  2  0.3333  0.6667  0.7500  1
  B  B2  6  0.0000  0.3348  0.0000  1
  C  C3  6  0.0000  0.3318  0.5000  1
]