data_Sb2AsIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.2
_cell_length_b   3.41
_cell_length_c   7.97
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sb2AsIr
_chemical_formula_sum   'Sb2 As1 Ir1'
_cell_volume   86.75
_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  0.0  0.0  0.44  1.0
  Sb  Sb3  1  0.6  0.7  0.3  1.0
  As  As0  1  0.0  0.0  0.42  1.0
  Ir  Ir1  1  0.6  0.7  0.75  1.0

data_Sb2AsIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.2
_cell_length_b   3.41
_cell_length_c   7.97
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sb2AsIr
_chemical_formula_sum   'Sb2 As1 Ir1'
_cell_volume   86.75
_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  0.0  0.0  0.44  1.0
  Sb  Sb1  1  0.6  0.7  0.3  1.0
  As  As2  1  0.0  0.0  0.42  1.0
  Ir  Ir3  1  0.6  0.7  0.75  1.0

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