data_Na2LiIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.07
_cell_length_b   5.07
_cell_length_c   5.84
_cell_angle_alpha   94.63
_cell_angle_beta   94.63
_cell_angle_gamma   30.19
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2LiIr
_chemical_formula_sum   'Na2 Li1 Ir1'
_cell_volume   75.1
_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
  Na  Na2  1  0.03  0.0  0.03  1.0
  Na  Na3  1  0.01  0.0  0.19  1.0
  Li  Li1  1  0.33  0.0  0.75  1.0
  Ir  Ir0  1  0.58  0.0  0.76  1.0

data_Na2LiIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.64
_cell_length_b   5.07
_cell_length_c   5.84
_cell_angle_alpha   94.63
_cell_angle_beta   90.0
_cell_angle_gamma   105.1
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2LiIr
_chemical_formula_sum   'Na2 Li1 Ir1'
_cell_volume   75.1
_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
  Na  Na0  1  0.0  0.97  0.97  1.0
  Na  Na1  1  0.0  0.99  0.81  1.0
  Li  Li2  1  0.0  0.67  0.25  1.0
  Ir  Ir3  1  0.0  0.42  0.24  1.0

Na Na Li Ir
Na Na Li Ir 0 1 o o o 2 3 o o o 