data_AlVCd2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.37
_cell_length_b   5.37
_cell_length_c   5.37
_cell_angle_alpha   136.86
_cell_angle_beta   135.18
_cell_angle_gamma   63.96
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlVCd2
_chemical_formula_sum   'Al1 V1 Cd2'
_cell_volume   73.43
_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  0.0  1.0
  V  V3  1  0.0  0.0  0.55  1.0
  Cd  Cd1  1  0.0  0.05  0.26  1.0
  Cd  Cd2  1  0.97  0.0  0.29  1.0

data_AlVCd2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.94
_cell_length_b   4.09
_cell_length_c   5.37
_cell_angle_alpha   112.41
_cell_angle_beta   111.57
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlVCd2
_chemical_formula_sum   'Al1 V1 Cd2'
_cell_volume   73.43
_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  0.0  1.0
  V  V1  1  0.0  0.55  0.55  1.0
  Cd  Cd2  1  0.0  0.29  0.31  1.0
  Cd  Cd3  1  0.95  0.22  0.22  1.0

Al V Cd Cd
Al V Cd Cd 0 2 o o o 1 3 - o o 2 3 - o o 