data_AlFe2W
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.65
_cell_length_b   2.65
_cell_length_c   8.04
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   106.44
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlFe2W
_chemical_formula_sum   'Al1 Fe2 W1'
_cell_volume   54.09
_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  0.87  1.0
  Fe  Fe1  1  0.59  0.0  0.01  1.0
  Fe  Fe2  1  0.0  0.0  0.15  1.0
  W  W3  1  0.59  0.0  0.08  1.0

data_AlFe2W
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.65
_cell_length_b   2.65
_cell_length_c   8.04
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   106.44
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlFe2W
_chemical_formula_sum   'Al1 Fe2 W1'
_cell_volume   54.09
_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  0.87  1.0
  Fe  Fe1  1  0.0  0.0  0.15  1.0
  Fe  Fe2  1  0.59  0.0  0.01  1.0
  W  W3  1  0.59  0.0  0.08  1.0

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