data_Cu5As2H12C12(SO8)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.22
_cell_length_b   7.31
_cell_length_c   12.0
_cell_angle_alpha   85.84
_cell_angle_beta   80.29
_cell_angle_gamma   73.89
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu5As2H12C12(SO8)2
_chemical_formula_sum   'Cu5 As2 H12 C12 S2 O16'
_cell_volume   516.91
_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
  Cu  Cu0  1  0.99  0.28  0.49  1.0
  Cu  Cu1  1  0.28  0.06  0.34  1.0
  Cu  Cu2  1  0.0  0.0  0.0  1.0
  Cu  Cu3  1  0.33  0.22  0.74  1.0
  Cu  Cu4  1  0.94  0.12  0.08  1.0
  As  As5  1  0.08  0.07  0.71  1.0
  As  As6  1  0.19  0.28  0.12  1.0
  H  H7  1  0.13  0.02  0.06  1.0
  H  H8  1  0.15  0.33  0.76  1.0
  H  H9  1  0.5  0.53  0.48  1.0
  H  H10  1  0.77  0.81  0.34  1.0
  H  H11  1  0.08  0.91  0.43  1.0
  H  H12  1  0.2  0.43  0.4  1.0
  H  H13  1  0.22  0.75  0.96  1.0
  H  H14  1  0.06  0.59  0.86  1.0
  H  H15  1  0.87  0.97  0.79  1.0
  H  H16  1  0.4  0.37  0.03  1.0
  H  H17  1  0.82  0.66  0.98  1.0
  H  H18  1  0.45  0.69  0.84  1.0
  C  C19  1  0.74  0.28  0.62  1.0
  C  C20  1  0.54  0.07  0.21  1.0
  C  C21  1  0.86  0.2  0.21  1.0
  C  C22  1  0.42  0.15  0.62  1.0
  C  C23  1  0.79  0.28  0.6  1.0
  C  C24  1  0.49  0.06  0.22  1.0
  C  C25  1  0.58  0.47  0.4  1.0
  C  C26  1  0.69  0.88  0.43  1.0
  C  C27  1  0.46  0.56  0.81  1.0
  C  C28  1  0.81  0.78  0.01  1.0
  C  C29  1  0.55  0.47  0.42  1.0
  C  C30  1  0.73  0.88  0.4  1.0
  S  S31  1  0.71  0.23  0.31  1.0
  S  S32  1  0.57  0.12  0.51  1.0
  O  O33  1  0.74  0.55  0.07  1.0
  O  O34  1  0.54  0.79  0.75  1.0
  O  O35  1  0.79  0.67  0.64  1.0
  O  O36  1  0.48  0.68  0.18  1.0
  O  O37  1  0.28  0.83  0.56  1.0
  O  O38  1  0.0  0.51  0.27  1.0
  O  O39  1  0.29  0.34  0.92  1.0
  O  O40  1  0.99  0.01  0.9  1.0
  O  O41  1  0.46  0.56  0.26  1.0
  O  O42  1  0.82  0.79  0.56  1.0
  O  O43  1  0.7  0.52  0.99  1.0
  O  O44  1  0.58  0.82  0.84  1.0
  O  O45  1  0.55  0.54  0.26  1.0
  O  O46  1  0.72  0.8  0.56  1.0
  O  O47  1  0.58  0.91  0.4  1.0
  O  O48  1  0.7  0.43  0.42  1.0

data_Cu5As2H12C12(SO8)2
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.22
_cell_length_b   7.31
_cell_length_c   12.0
_cell_angle_alpha   85.84
_cell_angle_beta   80.29
_cell_angle_gamma   73.89
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu5As2H12C12(SO8)2
_chemical_formula_sum   'Cu5 As2 H12 C12 S2 O16'
_cell_volume   516.91
_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
  Cu  Cu0  1  0.0  0.0  0.0  1.0
  Cu  Cu1  1  0.28  0.06  0.34  1.0
  Cu  Cu2  1  0.33  0.22  0.74  1.0
  Cu  Cu3  1  0.94  0.12  0.08  1.0
  Cu  Cu4  1  0.99  0.28  0.49  1.0
  As  As5  1  0.08  0.07  0.71  1.0
  As  As6  1  0.19  0.28  0.12  1.0
  H  H7  1  0.06  0.59  0.86  1.0
  H  H8  1  0.08  0.91  0.43  1.0
  H  H9  1  0.13  0.02  0.06  1.0
  H  H10  1  0.15  0.33  0.76  1.0
  H  H11  1  0.2  0.43  0.4  1.0
  H  H12  1  0.22  0.75  0.96  1.0
  H  H13  1  0.4  0.37  0.03  1.0
  H  H14  1  0.45  0.69  0.84  1.0
  H  H15  1  0.5  0.53  0.48  1.0
  H  H16  1  0.77  0.81  0.34  1.0
  H  H17  1  0.82  0.66  0.98  1.0
  H  H18  1  0.87  0.97  0.79  1.0
  C  C19  1  0.42  0.15  0.62  1.0
  C  C20  1  0.46  0.56  0.81  1.0
  C  C21  1  0.49  0.06  0.22  1.0
  C  C22  1  0.54  0.07  0.21  1.0
  C  C23  1  0.55  0.47  0.42  1.0
  C  C24  1  0.58  0.47  0.4  1.0
  C  C25  1  0.69  0.88  0.43  1.0
  C  C26  1  0.73  0.88  0.4  1.0
  C  C27  1  0.74  0.28  0.62  1.0
  C  C28  1  0.79  0.28  0.6  1.0
  C  C29  1  0.81  0.78  0.01  1.0
  C  C30  1  0.86  0.2  0.21  1.0
  S  S31  1  0.57  0.12  0.51  1.0
  S  S32  1  0.71  0.23  0.31  1.0
  O  O33  1  0.0  0.51  0.27  1.0
  O  O34  1  0.28  0.83  0.56  1.0
  O  O35  1  0.29  0.34  0.92  1.0
  O  O36  1  0.46  0.56  0.26  1.0
  O  O37  1  0.48  0.68  0.18  1.0
  O  O38  1  0.54  0.79  0.75  1.0
  O  O39  1  0.55  0.54  0.26  1.0
  O  O40  1  0.58  0.82  0.84  1.0
  O  O41  1  0.58  0.91  0.4  1.0
  O  O42  1  0.7  0.43  0.42  1.0
  O  O43  1  0.7  0.52  0.99  1.0
  O  O44  1  0.72  0.8  0.56  1.0
  O  O45  1  0.74  0.55  0.07  1.0
  O  O46  1  0.79  0.67  0.64  1.0
  O  O47  1  0.82  0.79  0.56  1.0
  O  O48  1  0.99  0.01  0.9  1.0

Cu Cu Cu Cu Cu As As H H H H H H H H H H H H C C C C C C C C C C C C S S O O O O O O O O O O O O O O O O