data_CaAlCd2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.71
_cell_length_b   9.71
_cell_length_c   9.71
_cell_angle_alpha   20.96
_cell_angle_beta   20.96
_cell_angle_gamma   20.96
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaAlCd2
_chemical_formula_sum   'Ca1 Al1 Cd2'
_cell_volume   102.45
_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
  Ca  Ca1  1  0.0  0.0  0.04  1.0
  Al  Al0  1  0.0  0.0  0.03  1.0
  Cd  Cd2  1  0.0  0.0  0.16  1.0
  Cd  Cd3  1  0.0  0.0  0.47  1.0

data_CaAlCd2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.12
_cell_length_b   3.53
_cell_length_c   9.71
_cell_angle_alpha   90.0
_cell_angle_beta   102.12
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaAlCd2
_chemical_formula_sum   'Ca2 Al2 Cd4'
_cell_volume   204.89
_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
  Ca  Ca0  2  0.0  0.0  0.96  1.0
  Al  Al1  2  0.0  0.0  0.97  1.0
  Cd  Cd2  2  0.0  0.0  0.84  1.0
  Cd  Cd3  2  0.0  0.0  0.53  1.0

Ca Al Cd Cd
Ca Al Cd Cd 0 1 o o o 0 2 o o o 1 2 o o o 2 3 o o o 3 3 o + - 3 3 + - o 3 3 + o - 