data_NaIrCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.46
_cell_length_b   4.61
_cell_length_c   4.92
_cell_angle_alpha   90.0
_cell_angle_beta   94.62
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaIrCl2
_chemical_formula_sum   'Na1 Ir1 Cl2'
_cell_volume   78.31
_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  Na3  1  0.02  0.0  0.14  1.0
  Ir  Ir2  1  0.94  0.3  0.91  1.0
  Cl  Cl0  1  0.01  0.3  0.4  1.0
  Cl  Cl1  1  0.42  0.0  0.82  1.0

data_NaIrCl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.46
_cell_length_b   4.61
_cell_length_c   4.92
_cell_angle_alpha   90.0
_cell_angle_beta   94.62
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaIrCl2
_chemical_formula_sum   'Na1 Ir1 Cl2'
_cell_volume   78.31
_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  0.02  0.0  0.14  1.0
  Ir  Ir1  1  0.94  0.3  0.91  1.0
  Cl  Cl2  1  0.01  0.3  0.4  1.0
  Cl  Cl3  1  0.42  0.0  0.82  1.0

Na Ir Cl Cl
Na Ir Cl Cl 0 1 - o - 0 2 o o o 0 3 o o - 0 3 - o - 1 3 + o o 1 3 o o o 