data_CdFe2Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.53
_cell_length_b   4.53
_cell_length_c   4.83
_cell_angle_alpha   101.0
_cell_angle_beta   101.0
_cell_angle_gamma   34.95
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdFe2Ni
_chemical_formula_sum   'Cd1 Fe2 Ni1'
_cell_volume   55.59
_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
  Cd  Cd0  1  0.26  0.0  0.21  1.0
  Fe  Fe1  1  0.59  0.0  0.55  1.0
  Fe  Fe2  1  0.41  0.0  0.56  1.0
  Ni  Ni3  1  0.91  0.0  0.52  1.0

data_CdFe2Ni
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.72
_cell_length_b   4.53
_cell_length_c   4.83
_cell_angle_alpha   101.0
_cell_angle_beta   90.0
_cell_angle_gamma   107.48
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdFe2Ni
_chemical_formula_sum   'Cd1 Fe2 Ni1'
_cell_volume   55.59
_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
  Cd  Cd0  1  0.0  0.74  0.79  1.0
  Fe  Fe1  1  0.0  0.41  0.45  1.0
  Fe  Fe2  1  0.0  0.59  0.44  1.0
  Ni  Ni3  1  0.0  0.09  0.48  1.0

Cd Fe Fe Ni
Cd Fe Fe Ni 0 2 o o o 0 1 o o o 1 2 o o o 1 3 o o o 