data_SrLiIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.93
_cell_length_b   4.41
_cell_length_c   5.76
_cell_angle_alpha   90.0
_cell_angle_beta   100.54
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrLiIr2
_chemical_formula_sum   'Sr1 Li1 Ir2'
_cell_volume   73.19
_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
  Sr  Sr3  1  0.95  0.2  0.11  1.0
  Li  Li2  1  0.43  0.0  0.59  1.0
  Ir  Ir0  1  0.96  0.0  0.57  1.0
  Ir  Ir1  1  0.49  0.2  0.22  1.0

data_SrLiIr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.93
_cell_length_b   4.41
_cell_length_c   5.76
_cell_angle_alpha   90.0
_cell_angle_beta   100.54
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrLiIr2
_chemical_formula_sum   'Sr1 Li1 Ir2'
_cell_volume   73.19
_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
  Sr  Sr0  1  0.95  0.2  0.11  1.0
  Li  Li1  1  0.43  0.0  0.59  1.0
  Ir  Ir2  1  0.49  0.2  0.22  1.0
  Ir  Ir3  1  0.96  0.0  0.57  1.0

Sr Li Ir Ir
Sr Li Ir Ir 0 3 o o o 0 3 + o o 1 2 - o o 1 2 o o o 