data_LiBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.28
_cell_length_b   6.28
_cell_length_c   7.97
_cell_angle_alpha   107.01
_cell_angle_beta   107.01
_cell_angle_gamma   31.22
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiBi
_chemical_formula_sum   'Li3 Bi3'
_cell_volume   155.35
_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  Li3  1  0.47  0.0  0.06  1.0
  Li  Li4  1  0.11  0.0  0.5  1.0
  Li  Li5  1  0.45  0.0  0.33  1.0
  Bi  Bi0  1  0.78  0.0  0.12  1.0
  Bi  Bi1  1  0.18  0.0  0.95  1.0
  Bi  Bi2  1  0.97  0.0  0.14  1.0

data_LiBi
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.38
_cell_length_b   6.28
_cell_length_c   7.97
_cell_angle_alpha   107.01
_cell_angle_beta   90.0
_cell_angle_gamma   105.61
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiBi
_chemical_formula_sum   'Li3 Bi3'
_cell_volume   155.35
_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  1  0.0  0.53  0.94  1.0
  Li  Li1  1  0.0  0.55  0.67  1.0
  Li  Li2  1  0.0  0.89  0.5  1.0
  Bi  Bi3  1  0.0  0.03  0.86  1.0
  Bi  Bi4  1  0.0  0.22  0.88  1.0
  Bi  Bi5  1  0.0  0.82  0.05  1.0

Li Li Li Bi Bi Bi