data_Sb2MoIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.59
_cell_length_b   8.59
_cell_length_c   8.59
_cell_angle_alpha   21.58
_cell_angle_beta   21.58
_cell_angle_gamma   21.58
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sb2MoIr
_chemical_formula_sum   'Sb2 Mo1 Ir1'
_cell_volume   75.25
_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  0.9  1.0
  Sb  Sb3  1  0.0  0.0  0.27  1.0
  Mo  Mo1  1  0.0  0.0  0.0  1.0
  Ir  Ir0  1  0.0  0.0  0.59  1.0

data_Sb2MoIr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.57
_cell_length_b   3.22
_cell_length_c   8.59
_cell_angle_alpha   90.0
_cell_angle_beta   102.48
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Sb2MoIr
_chemical_formula_sum   'Sb4 Mo2 Ir2'
_cell_volume   150.51
_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  0.1  1.0
  Sb  Sb1  2  0.0  0.0  0.73  1.0
  Mo  Mo2  2  0.0  0.0  0.0  1.0
  Ir  Ir3  2  0.0  0.0  0.41  1.0

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