data_Li2NiIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.52
_cell_length_b   4.33
_cell_length_c   4.55
_cell_angle_alpha   90.0
_cell_angle_beta   92.32
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2NiIr
_chemical_formula_sum   'Li2 Ni1 Ir1'
_cell_volume   49.58
_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  0.44  0.17  0.41  1.0
  Li  Li2  1  0.89  0.17  0.14  1.0
  Ni  Ni3  1  0.0  0.0  0.0  1.0
  Ir  Ir0  1  0.17  0.0  0.28  1.0

data_Li2NiIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.52
_cell_length_b   4.33
_cell_length_c   4.55
_cell_angle_alpha   90.0
_cell_angle_beta   92.32
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2NiIr
_chemical_formula_sum   'Li2 Ni1 Ir1'
_cell_volume   49.58
_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  0.44  0.17  0.41  1.0
  Li  Li1  1  0.89  0.17  0.14  1.0
  Ni  Ni2  1  0.0  0.0  0.0  1.0
  Ir  Ir3  1  0.17  0.0  0.28  1.0

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