data_AlFe2W
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.52
_cell_length_b   8.52
_cell_length_c   8.52
_cell_angle_alpha   18.14
_cell_angle_beta   18.14
_cell_angle_gamma   18.14
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlFe2W
_chemical_formula_sum   'Al1 Fe2 W1'
_cell_volume   52.3
_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  0.0  0.0  0.45  1.0
  Fe  Fe1  1  0.0  0.0  0.1  1.0
  Fe  Fe2  1  0.0  0.0  0.68  1.0
  W  W3  1  0.0  0.0  0.47  1.0

data_AlFe2W
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.65
_cell_length_b   2.69
_cell_length_c   8.52
_cell_angle_alpha   90.0
_cell_angle_beta   100.49
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   AlFe2W
_chemical_formula_sum   'Al2 Fe4 W2'
_cell_volume   104.59
_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  2  0.0  0.0  0.55  1.0
  Fe  Fe1  2  -0.0  0.0  0.9  1.0
  Fe  Fe2  2  0.0  0.0  0.32  1.0
  W  W3  2  0.0  0.0  0.53  1.0

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