data_LiNi2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.45
_cell_length_b   4.45
_cell_length_c   4.45
_cell_angle_alpha   132.12
_cell_angle_beta   132.12
_cell_angle_gamma   70.04
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiNi2Ir
_chemical_formula_sum   'Li1 Ni2 Ir1'
_cell_volume   47.62
_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
  Ni  Ni2  1  0.81  0.0  0.82  1.0
  Ni  Ni3  1  0.0  0.0  0.65  1.0
  Ir  Ir0  1  0.0  0.81  0.82  1.0

data_LiNi2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.61
_cell_length_b   3.61
_cell_length_c   4.45
_cell_angle_alpha   113.94
_cell_angle_beta   113.94
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiNi2Ir
_chemical_formula_sum   'Li1 Ni2 Ir1'
_cell_volume   47.62
_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  0.18  0.0  0.98  1.0
  Ni  Ni2  1  0.35  0.0  0.35  1.0
  Ir  Ir3  1  0.98  0.81  0.98  1.0

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