data_CdAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.04
_cell_length_b   7.9
_cell_length_c   8.1
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdAs
_chemical_formula_sum   'Cd8 As8'
_cell_volume   387.07
_cell_formula_units_Z   8
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  Cd8  1  0.74  0.87  0.12  1.0
  Cd  Cd9  1  0.29  0.92  0.12  1.0
  Cd  Cd10  1  0.76  0.87  0.93  1.0
  Cd  Cd11  1  0.31  0.92  0.93  1.0
  Cd  Cd12  1  0.74  0.99  0.18  1.0
  Cd  Cd13  1  0.29  0.04  0.18  1.0
  Cd  Cd14  1  0.76  0.99  0.98  1.0
  Cd  Cd15  1  0.31  0.04  0.98  1.0
  As  As0  1  0.83  0.47  0.78  1.0
  As  As1  1  0.24  0.52  0.78  1.0
  As  As2  1  0.81  0.47  0.27  1.0
  As  As3  1  0.21  0.52  0.27  1.0
  As  As4  1  0.83  0.39  0.83  1.0
  As  As5  1  0.24  0.44  0.83  1.0
  As  As6  1  0.81  0.39  0.32  1.0
  As  As7  1  0.21  0.44  0.32  1.0

data_CdAs
_symmetry_space_group_name_H-M   P-1
_cell_length_a   6.04
_cell_length_b   7.9
_cell_length_c   8.1
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   CdAs
_chemical_formula_sum   'Cd8 As8'
_cell_volume   387.07
_cell_formula_units_Z   8
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.26  0.46  0.07  1.0
  Cd  Cd1  2  0.26  0.58  0.12  1.0
  Cd  Cd2  2  0.29  0.46  0.88  1.0
  Cd  Cd3  2  0.29  0.58  0.93  1.0
  As  As4  2  0.19  0.06  0.22  1.0
  As  As5  2  0.19  0.98  0.27  1.0
  As  As6  2  0.21  0.06  0.73  1.0
  As  As7  2  0.21  0.98  0.78  1.0

Cd Cd Cd Cd Cd Cd Cd Cd As As As As As As As As
Cd Cd Cd Cd Cd Cd Cd Cd As As As As As As As As 0 4 o o o 1 5 o + o 2 6 o o o 3 7 o + o 8 12 o o o 9 13 o o o 10 14 o o o 11 15 o o o 