data_Cd3Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.89
_cell_length_b   4.89
_cell_length_c   3.19
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   105.07
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cd3Ni
_chemical_formula_sum   'Cd3 Ni1'
_cell_volume   73.67
_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  0.98  0.0  0.0  1.0
  Cd  Cd1  1  0.49  0.94  0.59  1.0
  Cd  Cd2  1  0.49  0.06  0.59  1.0
  Ni  Ni3  1  0.0  0.0  0.0  1.0

data_Cd3Ni
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.19
_cell_length_b   4.89
_cell_length_c   4.89
_cell_angle_alpha   105.07
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cd3Ni
_chemical_formula_sum   'Cd3 Ni1'
_cell_volume   73.67
_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  0.98  0.0  1.0
  Cd  Cd1  1  0.59  0.49  0.06  1.0
  Cd  Cd2  1  0.59  0.49  0.94  1.0
  Ni  Ni3  1  0.0  0.0  0.0  1.0

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