data_LiBSb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.59
_cell_length_b   3.45
_cell_length_c   5.84
_cell_angle_alpha   90.0
_cell_angle_beta   110.68
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiBSb2
_chemical_formula_sum   'Li1 B1 Sb2'
_cell_volume   86.48
_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  Li1  1  0.0  0.0  0.0  1.0
  B  B0  1  0.97  0.0  0.73  1.0
  Sb  Sb2  1  0.15  0.72  0.79  1.0
  Sb  Sb3  1  0.38  0.72  0.67  1.0

data_LiBSb2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.45
_cell_length_b   4.59
_cell_length_c   5.84
_cell_angle_alpha   110.68
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiBSb2
_chemical_formula_sum   'Li1 B1 Sb2'
_cell_volume   86.48
_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  Li0  1  0.0  0.0  0.0  1.0
  B  B1  1  0.0  0.03  0.27  1.0
  Sb  Sb2  1  0.28  0.62  0.33  1.0
  Sb  Sb3  1  0.28  0.85  0.21  1.0

Li B Sb Sb
Li B Sb Sb 0 1 - o - 0 2 o - - 1 2 + - o 2 3 o o o 