data_LiNiIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.53
_cell_length_b   4.53
_cell_length_c   4.53
_cell_angle_alpha   131.6
_cell_angle_beta   131.6
_cell_angle_gamma   70.87
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiNiIr2
_chemical_formula_sum   'Li1 Ni1 Ir2'
_cell_volume   50.9
_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  Li2  1  0.0  0.0  0.0  1.0
  Ni  Ni3  1  0.86  0.0  0.85  1.0
  Ir  Ir0  1  0.0  0.0  0.69  1.0
  Ir  Ir1  1  0.0  0.86  0.85  1.0

data_LiNiIr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.71
_cell_length_b   3.71
_cell_length_c   4.53
_cell_angle_alpha   114.2
_cell_angle_beta   114.2
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiNiIr2
_chemical_formula_sum   'Li1 Ni1 Ir2'
_cell_volume   50.9
_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
  Ni  Ni1  1  0.15  0.0  0.01  1.0
  Ir  Ir2  1  0.01  0.86  0.01  1.0
  Ir  Ir3  1  0.31  0.0  0.31  1.0

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