data_Cd2Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.59
_cell_length_b   4.59
_cell_length_c   5.7
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cd2Ni
_chemical_formula_sum   'Cd4 Ni2'
_cell_volume   104.08
_cell_formula_units_Z   2
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  0.0  1.0
  Cd  Cd1  1  0.0  0.0  0.85  1.0
  Cd  Cd2  1  0.0  0.65  0.27  1.0
  Cd  Cd3  1  0.3  0.33  0.42  1.0
  Ni  Ni4  1  0.0  0.65  0.42  1.0
  Ni  Ni5  1  0.3  0.33  0.27  1.0

data_Cd2Ni
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.59
_cell_length_b   4.59
_cell_length_c   5.7
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cd2Ni
_chemical_formula_sum   'Cd4 Ni2'
_cell_volume   104.08
_cell_formula_units_Z   2
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  0.0  1.0
  Cd  Cd1  1  0.0  0.0  0.85  1.0
  Cd  Cd2  1  0.0  0.65  0.27  1.0
  Cd  Cd3  1  0.3  0.33  0.42  1.0
  Ni  Ni4  1  0.0  0.65  0.42  1.0
  Ni  Ni5  1  0.3  0.33  0.27  1.0

Cd Cd Cd Cd Ni Ni
Cd Cd Cd Cd Ni Ni 0 1 o o - 2 4 o o o 3 5 o o o 