data_CaH6C8SO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.23
_cell_length_b   6.84
_cell_length_c   9.48
_cell_angle_alpha   90.0
_cell_angle_beta   96.59
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaH6C8SO8
_chemical_formula_sum   'Ca2 H12 C16 S2 O16'
_cell_volume   530.45
_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
  Ca  Ca0  1  0.75  0.71  0.65  1.0
  Ca  Ca1  1  0.39  0.13  0.77  1.0
  H  H2  1  0.01  0.71  0.52  1.0
  H  H3  1  0.13  0.13  0.9  1.0
  H  H4  1  0.45  0.88  0.44  1.0
  H  H5  1  0.69  0.3  0.98  1.0
  H  H6  1  0.69  0.96  0.98  1.0
  H  H7  1  0.45  0.54  0.44  1.0
  H  H8  1  0.35  0.71  0.45  1.0
  H  H9  1  0.79  0.13  0.97  1.0
  H  H10  1  0.14  0.71  0.21  1.0
  H  H11  1  0.01  0.13  0.21  1.0
  H  H12  1  0.66  0.71  0.1  1.0
  H  H13  1  0.48  0.13  0.32  1.0
  C  C14  1  0.93  0.71  0.82  1.0
  C  C15  1  0.22  0.13  0.59  1.0
  C  C16  1  0.75  0.71  0.87  1.0
  C  C17  1  0.4  0.13  0.54  1.0
  C  C18  1  0.1  0.71  0.51  1.0
  C  C19  1  0.05  0.13  0.91  1.0
  C  C20  1  0.17  0.71  0.07  1.0
  C  C21  1  0.97  0.13  0.35  1.0
  C  C22  1  0.83  0.71  0.43  1.0
  C  C23  1  0.31  0.13  0.99  1.0
  C  C24  1  0.47  0.71  0.79  1.0
  C  C25  1  0.67  0.13  0.63  1.0
  C  C26  1  0.48  0.71  0.81  1.0
  C  C27  1  0.66  0.13  0.61  1.0
  C  C28  1  0.95  0.71  0.44  1.0
  C  C29  1  0.19  0.13  0.98  1.0
  S  S30  1  0.95  0.71  0.49  1.0
  S  S31  1  0.19  0.13  0.92  1.0
  O  O32  1  0.69  0.71  0.3  1.0
  O  O33  1  0.46  0.13  0.12  1.0
  O  O34  1  0.01  0.71  0.35  1.0
  O  O35  1  0.13  0.13  0.06  1.0
  O  O36  1  0.2  0.71  0.61  1.0
  O  O37  1  0.94  0.13  0.8  1.0
  O  O38  1  0.43  0.6  0.84  1.0
  O  O39  1  0.71  0.02  0.58  1.0
  O  O40  1  0.71  0.24  0.58  1.0
  O  O41  1  0.43  0.82  0.84  1.0
  O  O42  1  0.52  0.51  0.1  1.0
  O  O43  1  0.63  0.93  0.31  1.0
  O  O44  1  0.63  0.34  0.31  1.0
  O  O45  1  0.52  0.92  0.1  1.0
  O  O46  1  0.72  0.71  0.45  1.0
  O  O47  1  0.43  0.13  0.97  1.0

data_CaH6C8SO8
_symmetry_space_group_name_H-M   P-1
_cell_length_a   6.84
_cell_length_b   8.23
_cell_length_c   9.48
_cell_angle_alpha   96.59
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   CaH6C8SO8
_chemical_formula_sum   'Ca2 H12 C16 S2 O16'
_cell_volume   530.45
_cell_formula_units_Z   2
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
  Ca  Ca0  2  0.21  0.82  0.06  1.0
  H  H1  2  0.04  0.12  0.27  1.0
  H  H2  2  0.21  0.22  0.26  1.0
  H  H3  2  0.21  0.43  0.5  1.0
  H  H4  2  0.21  0.56  0.19  1.0
  H  H5  2  0.21  0.91  0.61  1.0
  H  H6  2  0.38  0.12  0.27  1.0
  C  C7  2  0.21  0.09  0.9  1.0
  C  C8  2  0.21  0.1  0.92  1.0
  C  C9  2  0.21  0.4  0.64  1.0
  C  C10  2  0.21  0.48  0.2  1.0
  C  C11  2  0.21  0.62  0.27  1.0
  C  C12  2  0.21  0.64  0.88  1.0
  C  C13  2  0.21  0.74  0.28  1.0
  C  C14  2  0.21  0.83  0.84  1.0
  S  S15  2  0.21  0.62  0.21  1.0
  O  O16  2  0.01  0.05  0.61  1.0
  O  O17  2  0.1  0.14  0.87  1.0
  O  O18  2  0.21  0.37  0.1  1.0
  O  O19  2  0.21  0.56  0.36  1.0
  O  O20  2  0.21  0.85  0.26  1.0
  O  O21  2  0.21  0.88  0.41  1.0
  O  O22  2  0.32  0.14  0.87  1.0
  O  O23  2  0.42  0.05  0.61  1.0

Ca Ca H H H H H H H H H H H H C C C C 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