data_CaH4C2S2(NO)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.59
_cell_length_b   7.71
_cell_length_c   7.23
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaH4C2S2(NO)2
_chemical_formula_sum   'Ca4 H16 C8 S8 N8 O8'
_cell_volume   702.22
_cell_formula_units_Z   4
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  Ca8  1  0.05  0.93  0.29  1.0
  Ca  Ca9  1  0.76  0.93  0.33  1.0
  Ca  Ca10  1  0.83  0.79  0.91  1.0
  Ca  Ca11  1  0.53  0.79  0.94  1.0
  H  H12  1  0.45  0.43  0.21  1.0
  H  H13  1  0.45  0.14  0.21  1.0
  H  H14  1  0.03  0.5  0.42  1.0
  H  H15  1  0.03  0.07  0.42  1.0
  H  H16  1  0.73  0.5  0.19  1.0
  H  H17  1  0.73  0.07  0.19  1.0
  H  H18  1  0.16  0.43  0.64  1.0
  H  H19  1  0.16  0.14  0.64  1.0
  H  H20  1  0.43  0.58  0.6  1.0
  H  H21  1  0.43  0.28  0.6  1.0
  H  H22  1  0.85  0.64  0.04  1.0
  H  H23  1  0.85  0.21  0.04  1.0
  H  H24  1  0.56  0.64  0.81  1.0
  H  H25  1  0.56  0.21  0.81  1.0
  H  H26  1  0.14  0.58  0.02  1.0
  H  H27  1  0.14  0.28  0.02  1.0
  C  C0  1  0.71  0.79  0.53  1.0
  C  C1  1  0.99  0.93  0.57  1.0
  C  C2  1  0.69  0.93  0.05  1.0
  C  C3  1  0.41  0.79  0.09  1.0
  C  C4  1  0.17  0.93  0.15  1.0
  C  C5  1  0.89  0.79  0.18  1.0
  C  C6  1  0.6  0.79  0.67  1.0
  C  C7  1  0.88  0.93  0.7  1.0
  S  S44  1  0.54  0.79  0.67  1.0
  S  S45  1  0.92  0.93  0.79  1.0
  S  S46  1  0.22  0.93  0.82  1.0
  S  S47  1  0.83  0.79  0.94  1.0
  S  S48  1  0.75  0.93  0.29  1.0
  S  S49  1  0.37  0.79  0.41  1.0
  S  S50  1  0.66  0.79  0.44  1.0
  S  S51  1  0.05  0.93  0.56  1.0
  N  N28  1  0.25  0.93  0.49  1.0
  N  N29  1  0.06  0.79  0.52  1.0
  N  N30  1  0.77  0.79  0.09  1.0
  N  N31  1  0.95  0.93  0.13  1.0
  N  N32  1  0.63  0.79  0.1  1.0
  N  N33  1  0.82  0.93  0.14  1.0
  N  N34  1  0.52  0.93  0.71  1.0
  N  N35  1  0.34  0.79  0.75  1.0
  O  O36  1  0.27  0.23  0.5  1.0
  O  O37  1  0.27  0.34  0.5  1.0
  O  O38  1  0.98  0.23  0.12  1.0
  O  O39  1  0.98  0.34  0.12  1.0
  O  O40  1  0.61  0.38  0.12  1.0
  O  O41  1  0.61  0.48  0.12  1.0
  O  O42  1  0.32  0.38  0.73  1.0
  O  O43  1  0.32  0.48  0.73  1.0

data_CaH4C2S2(NO)2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   7.23
_cell_length_b   7.71
_cell_length_c   12.59
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   CaH4C2S2(NO)2
_chemical_formula_sum   'Ca4 H16 C8 S8 N8 O8'
_cell_volume   702.22
_cell_formula_units_Z   4
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  0.29  0.93  0.03  1.0
  Ca  Ca1  2  0.33  0.93  0.74  1.0
  H  H2  2  0.02  0.28  0.36  1.0
  H  H3  2  0.02  0.58  0.36  1.0
  H  H4  2  0.19  0.36  0.77  1.0
  H  H5  2  0.19  0.79  0.77  1.0
  H  H6  2  0.4  0.42  0.34  1.0
  H  H7  2  0.4  0.72  0.34  1.0
  H  H8  2  0.42  0.36  0.06  1.0
  H  H9  2  0.42  0.79  0.06  1.0
  C  C10  2  0.05  0.93  0.81  1.0
  C  C11  2  0.09  0.07  0.09  1.0
  C  C12  2  0.43  0.07  0.9  1.0
  C  C13  2  0.47  0.93  0.62  1.0
  S  S14  2  0.06  0.93  0.75  1.0
  S  S15  2  0.18  0.07  0.13  1.0
  S  S16  2  0.21  0.07  0.42  1.0
  S  S17  2  0.33  0.93  0.04  1.0
  N  N18  2  0.09  0.07  0.73  1.0
  N  N19  2  0.13  0.93  0.55  1.0
  N  N20  2  0.48  0.93  0.98  1.0
  N  N21  2  0.49  0.93  0.84  1.0
  O  O22  2  0.12  0.52  0.52  1.0
  O  O23  2  0.12  0.62  0.52  1.0
  O  O24  2  0.5  0.52  0.82  1.0
  O  O25  2  0.5  0.62  0.82  1.0

Ca Ca Ca Ca H H H H H H H H H H H H H H H H C C C C C C C C S S S S S S S S N N N N N N N N O O O O O O O O