data_Sb2IrW
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.55
_cell_length_b   5.55
_cell_length_c   5.55
_cell_angle_alpha   138.06
_cell_angle_beta   138.06
_cell_angle_gamma   60.81
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sb2IrW
_chemical_formula_sum   'Sb2 Ir1 W1'
_cell_volume   75.56
_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  Sb1  1  0.0  0.0  0.0  1.0
  Sb  Sb2  1  0.99  0.0  0.39  1.0
  Ir  Ir0  1  0.0  0.99  0.39  1.0
  W  W3  1  0.0  0.0  0.79  1.0

data_Sb2IrW
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.97
_cell_length_b   3.97
_cell_length_c   5.55
_cell_angle_alpha   110.97
_cell_angle_beta   110.97
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sb2IrW
_chemical_formula_sum   'Sb2 Ir1 W1'
_cell_volume   75.56
_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  0.61  0.0  0.59  1.0
  Ir  Ir2  1  0.59  0.99  0.59  1.0
  W  W3  1  0.21  0.0  0.21  1.0

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