data_CdFe2Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.03
_cell_length_b   5.03
_cell_length_c   2.64
_cell_angle_alpha   99.28
_cell_angle_beta   99.28
_cell_angle_gamma   118.44
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdFe2Ni
_chemical_formula_sum   'Cd1 Fe2 Ni1'
_cell_volume   55.55
_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  0.57  0.0  0.0  1.0
  Fe  Fe1  1  0.87  0.84  0.25  1.0
  Fe  Fe2  1  0.87  0.16  0.25  1.0
  Ni  Ni3  1  0.0  0.0  0.0  1.0

data_CdFe2Ni
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.64
_cell_length_b   4.99
_cell_length_c   5.03
_cell_angle_alpha   116.28
_cell_angle_beta   99.28
_cell_angle_gamma   101.73
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdFe2Ni
_chemical_formula_sum   'Cd1 Fe2 Ni1'
_cell_volume   55.55
_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  0.0  0.57  1.0
  Fe  Fe1  1  0.09  0.84  0.71  1.0
  Fe  Fe2  1  0.41  0.16  0.03  1.0
  Ni  Ni3  1  0.0  0.0  0.0  1.0

Cd Fe Fe Ni