data_IrOsCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.22
_cell_length_b   7.22
_cell_length_c   7.22
_cell_angle_alpha   157.63
_cell_angle_beta   142.16
_cell_angle_gamma   44.4
_symmetry_Int_Tables_number   1
_chemical_formula_structural   IrOsCl2
_chemical_formula_sum   'Ir1 Os1 Cl2'
_cell_volume   87.57
_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  0.68  1.0
  Os  Os3  1  0.0  0.0  0.0  1.0
  Cl  Cl0  1  0.0  0.34  0.72  1.0
  Cl  Cl1  1  0.4  0.0  0.96  1.0

data_IrOsCl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.8
_cell_length_b   4.68
_cell_length_c   7.22
_cell_angle_alpha   108.92
_cell_angle_beta   101.19
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   IrOsCl2
_chemical_formula_sum   'Ir1 Os1 Cl2'
_cell_volume   87.57
_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
  Os  Os0  1  0.0  0.0  0.0  1.0
  Ir  Ir1  1  0.0  0.68  0.68  1.0
  Cl  Cl2  1  0.0  0.96  0.56  1.0
  Cl  Cl3  1  0.66  0.38  0.38  1.0

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