data_CdAs2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.69
_cell_length_b   3.69
_cell_length_c   7.69
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdAs2Cl
_chemical_formula_sum   'Cd1 As2 Cl1'
_cell_volume   104.86
_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  Cd2  1  0.85  0.85  0.83  1.0
  As  As0  1  0.85  0.85  0.13  1.0
  As  As1  1  0.0  0.0  0.49  1.0
  Cl  Cl3  1  0.0  0.0  0.08  1.0

data_CdAs2Cl
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.22
_cell_length_b   5.22
_cell_length_c   7.69
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CdAs2Cl
_chemical_formula_sum   'Cd2 As4 Cl2'
_cell_volume   209.72
_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  0.35  0.5  0.83  1.0
  As  As1  2  0.0  0.0  0.49  1.0
  As  As2  2  0.35  0.5  0.13  1.0
  Cl  Cl3  2  0.0  0.0  0.08  1.0

Cd As As Cl
Cd As As Cl 0 3 + + + 0 1 o o + 0 2 + + o 1 3 + + o 1 2 + + o 2 3 o o o 