data_Cd2CuNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.85
_cell_length_b   8.85
_cell_length_c   8.85
_cell_angle_alpha   19.06
_cell_angle_beta   19.06
_cell_angle_gamma   19.06
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cd2CuNi
_chemical_formula_sum   'Cd2 Cu1 Ni1'
_cell_volume   64.64
_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  0.56  1.0
  Cd  Cd1  1  0.0  0.0  0.51  1.0
  Cu  Cu2  1  0.0  0.0  0.03  1.0
  Ni  Ni3  1  0.0  0.0  0.0  1.0

data_Cd2CuNi
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.08
_cell_length_b   2.93
_cell_length_c   8.85
_cell_angle_alpha   90.0
_cell_angle_beta   101.02
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Cd2CuNi
_chemical_formula_sum   'Cd4 Cu2 Ni2'
_cell_volume   129.29
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.44  1.0
  Cd  Cd1  2  0.0  0.0  0.49  1.0
  Cu  Cu2  2  0.0  0.0  0.97  1.0
  Ni  Ni3  2  0.0  0.0  0.0  1.0

Cd Cd Cu Ni
Cd Cd Cu Ni 0 1 o o o 2 3 o o o 