data_LiBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.99
_cell_length_b   10.99
_cell_length_c   10.99
_cell_angle_alpha   17.85
_cell_angle_beta   17.85
_cell_angle_gamma   17.85
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiBi
_chemical_formula_sum   'Li2 Bi2'
_cell_volume   108.92
_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  0.17  1.0
  Li  Li3  1  0.0  0.0  0.27  1.0
  Bi  Bi0  1  0.0  0.0  0.73  1.0
  Bi  Bi1  1  0.0  0.0  0.71  1.0

data_LiBi
_symmetry_space_group_name_H-M   C2/m
_cell_length_a   5.91
_cell_length_b   3.41
_cell_length_c   10.99
_cell_angle_alpha   90.0
_cell_angle_beta   100.32
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   12
_chemical_formula_structural   LiBi
_chemical_formula_sum   'Li4 Bi4'
_cell_volume   217.84
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, -z'
  3  '-x, y, -z'
  4  'x, -y, z'
  5  'x+1/2, y+1/2, z'
  6  '-x+1/2, -y+1/2, -z'
  7  '-x+1/2, y+1/2, -z'
  8  'x+1/2, -y+1/2, 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  0.0  0.0  0.45  1.0
  Bi  Bi1  4  0.0  0.0  0.01  1.0

Li Li Bi Bi