data_SbIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.21
_cell_length_b   5.12
_cell_length_c   5.02
_cell_angle_alpha   90.0
_cell_angle_beta   108.57
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SbIr
_chemical_formula_sum   'Sb2 Ir2'
_cell_volume   78.29
_cell_formula_units_Z   2
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  0.33  0.84  0.35  1.0
  Sb  Sb3  1  0.28  0.28  0.41  1.0
  Ir  Ir0  1  0.32  0.84  0.0  1.0
  Ir  Ir1  1  0.29  0.28  0.76  1.0

data_SbIr
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.21
_cell_length_b   5.02
_cell_length_c   5.12
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   108.57
_symmetry_Int_Tables_number   2
_chemical_formula_structural   SbIr
_chemical_formula_sum   'Sb2 Ir2'
_cell_volume   78.29
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.48  0.53  0.72  1.0
  Ir  Ir1  2  0.49  0.88  0.72  1.0

Sb Sb Ir Ir
Sb Sb Ir Ir 0 2 o o o 1 3 o o o 