data_SbIrOs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.82
_cell_length_b   4.82
_cell_length_c   4.82
_cell_angle_alpha   130.74
_cell_angle_beta   130.74
_cell_angle_gamma   72.23
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SbIrOs2
_chemical_formula_sum   'Sb1 Ir1 Os2'
_cell_volume   62.95
_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  Sb3  1  0.0  0.0  0.0  1.0
  Ir  Ir0  1  0.01  0.0  0.95  1.0
  Os  Os1  1  0.0  0.0  0.9  1.0
  Os  Os2  1  0.0  0.01  0.95  1.0

data_SbIrOs2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.68
_cell_length_b   5.68
_cell_length_c   4.82
_cell_angle_alpha   90.0
_cell_angle_beta   126.12
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   SbIrOs2
_chemical_formula_sum   'Sb2 Ir2 Os4'
_cell_volume   125.89
_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
  Sb  Sb0  2  0.0  0.0  0.0  1.0
  Os  Os1  2  0.0  0.0  0.9  1.0
  Ir  Ir2  2  0.5  0.5  0.94  1.0
  Os  Os3  2  0.5  0.5  0.94  1.0

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