data_Al2IrW
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.77
_cell_length_b   4.77
_cell_length_c   4.77
_cell_angle_alpha   131.36
_cell_angle_beta   131.36
_cell_angle_gamma   71.24
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2IrW
_chemical_formula_sum   'Al2 Ir1 W1'
_cell_volume   59.81
_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
  Al  Al0  1  0.96  0.0  0.94  1.0
  Al  Al1  1  0.0  0.96  0.94  1.0
  Ir  Ir2  1  0.0  0.0  0.88  1.0
  W  W3  1  0.0  0.0  0.0  1.0

data_Al2IrW
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.56
_cell_length_b   5.56
_cell_length_c   4.77
_cell_angle_alpha   90.0
_cell_angle_beta   125.62
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Al2IrW
_chemical_formula_sum   'Al4 Ir2 W2'
_cell_volume   119.62
_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
  Al  Al0  4  0.04  0.02  0.03  1.0
  Ir  Ir1  2  0.12  0.0  0.12  1.0
  W  W2  2  0.0  0.0  0.0  1.0

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