data_Na2IrCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.95
_cell_length_b   8.95
_cell_length_c   8.95
_cell_angle_alpha   19.92
_cell_angle_beta   19.92
_cell_angle_gamma   19.92
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2IrCl
_chemical_formula_sum   'Na2 Ir1 Cl1'
_cell_volume   72.71
_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  0.0  0.0  0.83  1.0
  Na  Na3  1  0.0  0.0  0.46  1.0
  Ir  Ir1  1  0.0  0.0  0.15  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_Na2IrCl
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.36
_cell_length_b   3.09
_cell_length_c   8.95
_cell_angle_alpha   90.0
_cell_angle_beta   101.52
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Na2IrCl
_chemical_formula_sum   'Na4 Ir2 Cl2'
_cell_volume   145.42
_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
  Na  Na0  2  0.0  0.0  0.17  1.0
  Na  Na1  2  0.0  0.0  0.54  1.0
  Ir  Ir2  2  0.0  0.0  0.85  1.0
  Cl  Cl3  2  0.0  0.0  0.0  1.0

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