data_AlCd2Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.29
_cell_length_b   6.29
_cell_length_c   6.29
_cell_angle_alpha   153.74
_cell_angle_beta   137.56
_cell_angle_gamma   50.6
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlCd2Ni
_chemical_formula_sum   'Al1 Cd2 Ni1'
_cell_volume   73.96
_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
  Al  Al0  1  0.0  0.0  0.77  1.0
  Cd  Cd1  1  0.0  0.28  0.66  1.0
  Cd  Cd2  1  0.0  0.0  0.47  1.0
  Ni  Ni3  1  0.0  0.28  0.16  1.0

data_AlCd2Ni
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.86
_cell_length_b   4.55
_cell_length_c   6.29
_cell_angle_alpha   111.22
_cell_angle_beta   103.13
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlCd2Ni
_chemical_formula_sum   'Al1 Cd2 Ni1'
_cell_volume   73.96
_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
  Al  Al0  1  0.0  0.77  0.77  1.0
  Cd  Cd1  1  0.0  0.47  0.47  1.0
  Cd  Cd2  1  0.72  0.39  0.39  1.0
  Ni  Ni3  1  0.72  0.88  0.88  1.0

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