data_AlFe2Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.57
_cell_length_b   4.57
_cell_length_c   4.57
_cell_angle_alpha   134.86
_cell_angle_beta   134.86
_cell_angle_gamma   65.74
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlFe2Ni
_chemical_formula_sum   'Al1 Fe2 Ni1'
_cell_volume   47.14
_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  0.75  0.0  0.92  1.0
  Fe  Fe2  1  0.0  0.75  0.92  1.0
  Ni  Ni3  1  0.0  0.0  0.84  1.0

data_AlFe2Ni
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.96
_cell_length_b   4.96
_cell_length_c   4.57
_cell_angle_alpha   90.0
_cell_angle_beta   122.87
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   AlFe2Ni
_chemical_formula_sum   'Al2 Fe4 Ni2'
_cell_volume   94.28
_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  4  0.46  0.38  0.83  1.0
  Ni  Ni2  2  0.16  0.0  0.16  1.0

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