data_Cd3PCl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.71
_cell_length_b   7.71
_cell_length_c   7.17
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cd3PCl3
_chemical_formula_sum   'Cd6 P2 Cl6'
_cell_volume   368.91
_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  0.93  0.34  0.59  1.0
  Cd  Cd1  1  0.07  0.34  0.59  1.0
  Cd  Cd2  1  0.85  0.0  0.59  1.0
  Cd  Cd3  1  0.85  0.22  0.1  1.0
  Cd  Cd4  1  0.0  0.0  0.0  1.0
  Cd  Cd5  1  0.0  0.45  0.07  1.0
  P  P12  1  0.85  0.22  0.63  1.0
  P  P13  1  0.0  0.45  0.54  1.0
  Cl  Cl6  1  0.89  0.54  0.77  1.0
  Cl  Cl7  1  0.0  0.27  0.77  1.0
  Cl  Cl8  1  0.11  0.54  0.77  1.0
  Cl  Cl9  1  0.74  0.14  0.4  1.0
  Cl  Cl10  1  0.85  0.4  0.4  1.0
  Cl  Cl11  1  0.97  0.14  0.4  1.0

data_Cd3PCl3
_symmetry_space_group_name_H-M   P1
_cell_length_a   7.17
_cell_length_b   7.71
_cell_length_c   7.71
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cd3PCl3
_chemical_formula_sum   'Cd6 P2 Cl6'
_cell_volume   368.91
_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  0.07  -0.0  0.45  1.0
  Cd  Cd2  1  0.1  0.85  0.22  1.0
  Cd  Cd3  1  0.59  0.07  0.34  1.0
  Cd  Cd4  1  0.59  0.85  0.0  1.0
  Cd  Cd5  1  0.59  0.93  0.34  1.0
  P  P6  1  0.54  -0.0  0.45  1.0
  P  P7  1  0.63  0.85  0.22  1.0
  Cl  Cl8  1  0.4  0.74  0.14  1.0
  Cl  Cl9  1  0.4  0.85  0.4  1.0
  Cl  Cl10  1  0.4  0.97  0.14  1.0
  Cl  Cl11  1  0.77  -0.0  0.27  1.0
  Cl  Cl12  1  0.77  0.11  0.54  1.0
  Cl  Cl13  1  0.77  0.89  0.54  1.0

Cd Cd Cd Cd Cd Cd P P Cl Cl Cl Cl Cl Cl
Cd Cd Cd Cd Cd Cd P P Cl Cl Cl Cl Cl Cl 0 6 o o o 0 7 + o o 0 1 + o o 0 8 o o o 0 9 + o o 0 10 + o o 0 11 o o o 0 12 o o o 1 9 o o o 1 7 o o o 1 10 o o o 1 13 - o o 2 6 o o o 2 13 o o o 2 4 + o + 2 11 o o o 3 5 + o o 3 4 + o o 4 9 o o - 4 13 - o o 6 9 + o o 6 11 o o o 7 8 - o o 7 10 o o o 7 12 - o o 8 10 + o o 9 10 o o o 11 12 o o o 11 13 o o o 