data_LiAl2Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.65
_cell_length_b   5.65
_cell_length_c   5.65
_cell_angle_alpha   137.31
_cell_angle_beta   137.31
_cell_angle_gamma   61.96
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiAl2Bi
_chemical_formula_sum   'Li1 Al2 Bi1'
_cell_volume   82.07
_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
  Al  Al0  1  0.06  0.0  0.42  1.0
  Al  Al1  1  0.0  0.06  0.42  1.0
  Bi  Bi2  1  0.0  0.0  0.85  1.0

data_LiAl2Bi
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.82
_cell_length_b   5.82
_cell_length_c   5.65
_cell_angle_alpha   90.0
_cell_angle_beta   120.98
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LiAl2Bi
_chemical_formula_sum   'Li2 Al4 Bi2'
_cell_volume   164.15
_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
  Al  Al1  4  0.47  0.47  0.37  1.0
  Bi  Bi2  2  0.0  0.0  0.85  1.0

Li Al Al Bi