data_BaLi2Sb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.68
_cell_length_b   6.68
_cell_length_c   6.68
_cell_angle_alpha   42.06
_cell_angle_beta   42.06
_cell_angle_gamma   42.06
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaLi2Sb
_chemical_formula_sum   'Ba1 Li2 Sb1'
_cell_volume   120.92
_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
  Ba  Ba0  1  0.0  0.0  0.79  1.0
  Li  Li1  1  0.0  0.0  0.24  1.0
  Li  Li2  1  0.0  0.0  0.28  1.0
  Sb  Sb3  1  0.0  0.0  0.16  1.0

data_BaLi2Sb
_symmetry_space_group_name_H-M   Cm
_cell_length_a   8.3
_cell_length_b   4.79
_cell_length_c   6.68
_cell_angle_alpha   90.0
_cell_angle_beta   114.48
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaLi2Sb
_chemical_formula_sum   'Ba2 Li4 Sb2'
_cell_volume   241.85
_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
  Ba  Ba0  2  0.0  0.0  0.79  1.0
  Li  Li1  2  0.0  0.0  0.24  1.0
  Li  Li2  2  0.0  0.0  0.28  1.0
  Sb  Sb3  2  0.0  0.0  0.16  1.0

Ba Li Li Sb
Ba Li Li Sb 0 3 o o + 0 1 o o + 1 2 o o o 1 3 o o o 