data_[Li3Sc6B27]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Sc  1.3600  1.6000  0.8850
  B  2.0400  0.8500  0.4100
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.5781]
_cell_length_b [4.5781]
_cell_length_c [22.0832]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [LiSc2B9]
_chemical_formula_sum '[Li3 Sc6 B27]'
_cell_volume [400.8293]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.0000  1
  Sc  Sc1  6  0.0000  0.0000  0.1279  1
  B  B2  18  0.0896  0.5448  0.0951  1
  B  B3  6  0.0000  0.0000  0.2435  1
  B  B4  3  -0.0000  -0.0000  0.5000  1
]