data_Cd3Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.68
_cell_length_b   6.68
_cell_length_c   6.68
_cell_angle_alpha   154.65
_cell_angle_beta   140.65
_cell_angle_gamma   47.39
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cd3Ni
_chemical_formula_sum   'Cd3 Ni1'
_cell_volume   80.55
_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  0.25  0.85  1.0
  Cd  Cd1  1  0.46  0.0  0.26  1.0
  Cd  Cd2  1  0.0  0.0  0.11  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   2.93
_cell_length_b   4.5
_cell_length_c   6.68
_cell_angle_alpha   109.68
_cell_angle_beta   102.67
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cd3Ni
_chemical_formula_sum   'Cd3 Ni1'
_cell_volume   80.55
_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  0.15  0.4  0.4  1.0
  Cd  Cd1  1  0.2  0.74  0.2  1.0
  Cd  Cd2  1  0.89  0.89  0.89  1.0
  Ni  Ni3  1  0.0  0.0  0.0  1.0

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