data_AlCrFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.33
_cell_length_b   6.17
_cell_length_c   2.55
_cell_angle_alpha   81.82
_cell_angle_beta   74.72
_cell_angle_gamma   23.46
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlCrFe
_chemical_formula_sum   'Al1 Cr1 Fe1'
_cell_volume   36.94
_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  0.5  0.06  0.95  1.0
  Cr  Cr1  1  0.5  0.06  0.04  1.0
  Fe  Fe2  1  0.5  0.06  0.96  1.0

data_AlCrFe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   2.99
_cell_length_b   11.98
_cell_length_c   2.55
_cell_angle_alpha   90.0
_cell_angle_beta   125.97
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   AlCrFe
_chemical_formula_sum   'Al2 Cr2 Fe2'
_cell_volume   73.88
_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  0.45  0.5  0.45  1.0
  Cr  Cr1  2  0.04  0.0  0.54  1.0
  Fe  Fe2  2  0.46  0.5  0.45  1.0

Al Cr Fe
Al Cr Fe 0 2 o o o 0 1 o o + 1 2 o o - 