data_Sb2IrOs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.37
_cell_length_b   5.37
_cell_length_c   3.14
_cell_angle_alpha   105.89
_cell_angle_beta   105.89
_cell_angle_gamma   108.19
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sb2IrOs
_chemical_formula_sum   'Sb2 Ir1 Os1'
_cell_volume   75.97
_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
  Sb  Sb2  1  0.84  0.17  0.39  1.0
  Sb  Sb3  1  0.84  0.83  0.39  1.0
  Ir  Ir0  1  0.15  0.0  0.0  1.0
  Os  Os1  1  0.0  0.0  0.0  1.0

data_Sb2IrOs
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.14
_cell_length_b   5.37
_cell_length_c   5.37
_cell_angle_alpha   108.19
_cell_angle_beta   105.89
_cell_angle_gamma   105.89
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sb2IrOs
_chemical_formula_sum   'Sb2 Ir1 Os1'
_cell_volume   75.97
_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
  Sb  Sb0  1  0.39  0.84  0.17  1.0
  Sb  Sb1  1  0.39  0.84  0.83  1.0
  Os  Os2  1  0.0  0.0  0.0  1.0
  Ir  Ir3  1  0.0  0.15  0.0  1.0

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