data_LiBi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.13
_cell_length_b   11.13
_cell_length_c   11.13
_cell_angle_alpha   17.98
_cell_angle_beta   17.98
_cell_angle_gamma   17.98
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiBi3
_chemical_formula_sum   'Li1 Bi3'
_cell_volume   114.62
_cell_formula_units_Z   1
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  0.0  0.0  0.0  1.0
  Bi  Bi0  1  0.0  0.0  0.28  1.0
  Bi  Bi1  1  0.0  0.0  0.41  1.0
  Bi  Bi2  1  0.0  0.0  0.55  1.0

data_LiBi3
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.02
_cell_length_b   3.48
_cell_length_c   11.13
_cell_angle_alpha   90.0
_cell_angle_beta   100.4
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LiBi3
_chemical_formula_sum   'Li2 Bi6'
_cell_volume   229.24
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  '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  2  0.0  0.0  0.0  1.0
  Bi  Bi1  2  -0.0  0.0  0.45  1.0
  Bi  Bi2  2  0.0  0.0  0.72  1.0
  Bi  Bi3  2  0.0  0.0  0.59  1.0

Li Bi Bi Bi
Li Bi Bi Bi 0 0 o + - 0 0 + - o 0 0 + o - 0 1 o o o 1 2 o o o 2 3 o o o 