data_Al2FeNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.74
_cell_length_b   4.74
_cell_length_c   4.74
_cell_angle_alpha   136.5
_cell_angle_beta   136.5
_cell_angle_gamma   63.21
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2FeNi
_chemical_formula_sum   'Al2 Fe1 Ni1'
_cell_volume   49.78
_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  0.0  1.0
  Al  Al1  1  0.76  0.0  0.02  1.0
  Fe  Fe2  1  0.0  0.0  0.04  1.0
  Ni  Ni3  1  0.0  0.76  0.02  1.0

data_Al2FeNi
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.51
_cell_length_b   3.51
_cell_length_c   4.74
_cell_angle_alpha   111.75
_cell_angle_beta   111.75
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2FeNi
_chemical_formula_sum   'Al2 Fe1 Ni1'
_cell_volume   49.78
_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  0.0  1.0
  Al  Al1  1  0.98  0.0  0.74  1.0
  Fe  Fe2  1  0.96  0.0  0.96  1.0
  Ni  Ni3  1  0.74  0.76  0.74  1.0

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