data_IrRuCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.67
_cell_length_b   4.67
_cell_length_c   4.67
_cell_angle_alpha   126.8
_cell_angle_beta   126.8
_cell_angle_gamma   78.59
_symmetry_Int_Tables_number   1
_chemical_formula_structural   IrRuCl2
_chemical_formula_sum   'Ir1 Ru1 Cl2'
_cell_volume   63.28
_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
  Ir  Ir2  1  0.0  0.0  0.62  1.0
  Ru  Ru3  1  0.0  0.0  0.0  1.0
  Cl  Cl0  1  0.09  0.0  0.81  1.0
  Cl  Cl1  1  0.0  0.09  0.81  1.0

data_IrRuCl2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.92
_cell_length_b   5.92
_cell_length_c   4.67
_cell_angle_alpha   90.0
_cell_angle_beta   129.29
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   IrRuCl2
_chemical_formula_sum   'Ir2 Ru2 Cl4'
_cell_volume   126.57
_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
  Ru  Ru0  2  0.0  0.0  0.0  1.0
  Ir  Ir1  2  0.0  0.0  0.62  1.0
  Cl  Cl2  4  0.45  0.45  0.72  1.0

Ir Ru Cl Cl
Ir Ru Cl Cl 0 3 o o o 0 2 o o o 1 3 o o - 1 2 o o - 2 3 o o o 