data_LiSb2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.81
_cell_length_b   4.81
_cell_length_c   5.22
_cell_angle_alpha   97.41
_cell_angle_beta   97.41
_cell_angle_gamma   43.5
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiSb2Ir
_chemical_formula_sum   'Li1 Sb2 Ir1'
_cell_volume   82.36
_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  0.51  0.0  0.21  1.0
  Sb  Sb2  1  1.0  0.0  0.54  1.0
  Sb  Sb3  1  0.6  0.0  0.46  1.0
  Ir  Ir0  1  0.22  0.0  0.54  1.0

data_LiSb2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.57
_cell_length_b   4.81
_cell_length_c   5.22
_cell_angle_alpha   97.41
_cell_angle_beta   90.0
_cell_angle_gamma   111.75
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiSb2Ir
_chemical_formula_sum   'Li1 Sb2 Ir1'
_cell_volume   82.36
_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  0.49  0.79  1.0
  Sb  Sb1  1  0.0  0.0  0.46  1.0
  Sb  Sb2  1  0.0  0.4  0.54  1.0
  Ir  Ir3  1  0.0  0.78  0.46  1.0

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