data_[Li18Bi12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Bi  2.0200  1.6000  1.0350
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.9545]
_cell_length_b [4.8834]
_cell_length_c [8.7180]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.8814]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li3Bi2]
_chemical_formula_sum '[Li18 Bi12]'
_cell_volume [738.7507]
_cell_formula_units_Z [6]
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  0.0271  0.5000  0.6808  1
  Li  Li1  4  0.1162  0.0000  0.6588  1
  Li  Li2  4  0.1347  0.0000  0.9991  1
  Li  Li3  4  0.1991  0.0000  0.3623  1
  Li  Li4  2  0.0000  0.5000  0.0000  1
  Bi  Bi5  4  0.0291  0.0000  0.1974  1
  Bi  Bi6  4  0.1379  0.5000  0.4886  1
  Bi  Bi7  4  0.1951  0.5000  0.8646  1
]