data_Li2NbIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.81
_cell_length_b   4.02
_cell_length_c   5.78
_cell_angle_alpha   90.0
_cell_angle_beta   102.58
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2NbIr
_chemical_formula_sum   'Li2 Nb1 Ir1'
_cell_volume   63.88
_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  0.76  0.0  0.1  1.0
  Li  Li2  1  0.97  0.01  0.17  1.0
  Nb  Nb3  1  0.34  0.0  0.09  1.0
  Ir  Ir0  1  0.67  0.01  0.1  1.0

data_Li2NbIr
_symmetry_space_group_name_H-M   Pm
_cell_length_a   2.81
_cell_length_b   4.02
_cell_length_c   5.78
_cell_angle_alpha   90.0
_cell_angle_beta   102.58
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Li2NbIr
_chemical_formula_sum   'Li2 Nb1 Ir1'
_cell_volume   63.88
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.76  0.0  0.1  1.0
  Li  Li1  1  0.97  0.0  0.17  1.0
  Nb  Nb2  1  0.34  0.0  0.09  1.0
  Ir  Ir3  1  0.67  0.0  0.1  1.0

Li Li Nb Ir