data_LiNbIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.72
_cell_length_b   2.72
_cell_length_c   9.65
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   118.08
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiNbIr2
_chemical_formula_sum   'Li1 Nb1 Ir2'
_cell_volume   63.08
_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  0.02  1.0
  Nb  Nb3  1  0.4  0.0  0.29  1.0
  Ir  Ir0  1  0.0  0.0  0.6  1.0
  Ir  Ir1  1  0.4  0.0  0.21  1.0

data_LiNbIr2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   2.72
_cell_length_b   4.81
_cell_length_c   9.65
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LiNbIr2
_chemical_formula_sum   'Li2 Nb2 Ir4'
_cell_volume   126.22
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.02  1.0
  Nb  Nb1  2  0.4  0.0  0.29  1.0
  Ir  Ir2  2  0.0  0.0  0.6  1.0
  Ir  Ir3  2  0.4  0.0  0.21  1.0

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