data_LiBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.15
_cell_length_b   4.27
_cell_length_c   5.81
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiBi
_chemical_formula_sum   'Li2 Bi2'
_cell_volume   102.94
_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  Li2  1  0.0  0.0  0.79  1.0
  Li  Li3  1  0.07  0.13  0.02  1.0
  Bi  Bi0  1  0.0  0.0  0.66  1.0
  Bi  Bi1  1  0.07  0.13  0.16  1.0

data_LiBi
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.15
_cell_length_b   4.27
_cell_length_c   5.81
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   LiBi
_chemical_formula_sum   'Li2 Bi2'
_cell_volume   102.94
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  0.04  0.07  0.61  1.0
  Bi  Bi1  2  0.04  0.07  0.75  1.0

Li Li Bi Bi
Li Li Bi Bi 0 2 o o o 1 3 o o o 