data_AlFeNi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.32
_cell_length_b   4.32
_cell_length_c   4.32
_cell_angle_alpha   129.52
_cell_angle_beta   129.52
_cell_angle_gamma   74.18
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlFeNi2
_chemical_formula_sum   'Al1 Fe1 Ni2'
_cell_volume   46.78
_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
  Fe  Fe1  1  0.0  0.0  0.45  1.0
  Ni  Ni2  1  0.0  0.84  0.72  1.0
  Ni  Ni3  1  0.84  0.0  0.72  1.0

data_AlFeNi2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.21
_cell_length_b   5.21
_cell_length_c   4.32
_cell_angle_alpha   90.0
_cell_angle_beta   127.09
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   AlFeNi2
_chemical_formula_sum   'Al2 Fe2 Ni4'
_cell_volume   93.55
_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  0.0  1.0
  Fe  Fe1  2  0.0  0.0  0.45  1.0
  Ni  Ni2  4  0.08  0.08  0.88  1.0

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