data_IrOs2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.78
_cell_length_b   8.78
_cell_length_c   8.78
_cell_angle_alpha   18.4
_cell_angle_beta   18.4
_cell_angle_gamma   18.4
_symmetry_Int_Tables_number   1
_chemical_formula_structural   IrOs2Cl
_chemical_formula_sum   'Ir1 Os2 Cl1'
_cell_volume   58.99
_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  Ir1  1  0.0  0.0  0.95  1.0
  Os  Os2  1  0.0  0.0  0.42  1.0
  Os  Os3  1  0.0  0.0  0.47  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_IrOs2Cl
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.87
_cell_length_b   2.81
_cell_length_c   8.78
_cell_angle_alpha   90.0
_cell_angle_beta   100.64
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   IrOs2Cl
_chemical_formula_sum   'Ir2 Os4 Cl2'
_cell_volume   117.98
_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
  Ir  Ir0  2  0.0  0.0  0.05  1.0
  Os  Os1  2  0.0  0.0  0.53  1.0
  Os  Os2  2  0.0  0.0  0.58  1.0
  Cl  Cl3  2  0.0  0.0  0.0  1.0

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