data_Sb3Ir2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.41
_cell_length_b   4.41
_cell_length_c   6.49
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sb3Ir2
_chemical_formula_sum   'Sb3 Ir2'
_cell_volume   109.55
_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  0.0  1.0
  Sb  Sb3  1  0.21  0.27  0.22  1.0
  Sb  Sb4  1  0.0  0.55  0.27  1.0
  Ir  Ir0  1  0.21  0.27  0.45  1.0
  Ir  Ir1  1  0.0  0.55  0.04  1.0

data_Sb3Ir2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.41
_cell_length_b   4.41
_cell_length_c   6.49
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sb3Ir2
_chemical_formula_sum   'Sb3 Ir2'
_cell_volume   109.55
_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  0.0  1.0
  Sb  Sb1  1  0.0  0.55  0.27  1.0
  Sb  Sb2  1  0.21  0.27  0.22  1.0
  Ir  Ir3  1  0.0  0.55  0.04  1.0
  Ir  Ir4  1  0.21  0.27  0.45  1.0

Sb Sb Sb Ir Ir
Sb Sb Sb Ir Ir 0 4 o - o 0 1 o o o 1 3 o o o 2 4 o o o 