data_NbCd2Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.84
_cell_length_b   3.99
_cell_length_c   6.12
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbCd2Ni
_chemical_formula_sum   'Nb1 Cd2 Ni1'
_cell_volume   69.41
_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
  Nb  Nb2  1  0.0  0.0  0.06  1.0
  Cd  Cd0  1  0.42  1.0  0.39  1.0
  Cd  Cd1  1  0.42  1.0  0.73  1.0
  Ni  Ni3  1  0.0  0.0  0.0  1.0

data_NbCd2Ni
_symmetry_space_group_name_H-M   Pm
_cell_length_a   2.84
_cell_length_b   3.99
_cell_length_c   6.12
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   NbCd2Ni
_chemical_formula_sum   'Nb1 Cd2 Ni1'
_cell_volume   69.41
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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
  Nb  Nb0  1  0.0  0.0  0.06  1.0
  Cd  Cd1  1  0.42  0.0  0.39  1.0
  Cd  Cd2  1  0.42  0.0  0.73  1.0
  Ni  Ni3  1  0.0  0.0  0.0  1.0

Nb Cd Cd Ni
Nb Cd Cd Ni 0 3 o o o 0 1 o - o 0 2 o - - 1 2 o o o 2 3 o + + 2 3 + + + 