data_CaH12C8(NO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.02
_cell_length_b   8.02
_cell_length_c   9.82
_cell_angle_alpha   105.97
_cell_angle_beta   105.97
_cell_angle_gamma   62.08
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaH12C8(NO3)2
_chemical_formula_sum   'Ca2 H24 C16 N4 O12'
_cell_volume   528.06
_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  0.51  0.97  0.97  1.0
  Ca  Ca1  1  0.08  0.03  0.32  1.0
  H  H2  1  0.48  0.3  0.66  1.0
  H  H3  1  0.54  0.3  0.29  1.0
  H  H4  1  0.11  0.7  0.64  1.0
  H  H5  1  0.05  0.7  0.01  1.0
  H  H6  1  0.33  0.91  0.65  1.0
  H  H7  1  0.69  0.91  0.29  1.0
  H  H8  1  0.26  0.09  0.64  1.0
  H  H9  1  0.9  0.09  0.0  1.0
  H  H10  1  0.26  0.34  0.37  1.0
  H  H11  1  0.9  0.34  0.28  1.0
  H  H12  1  0.32  0.66  0.93  1.0
  H  H13  1  0.69  0.66  0.01  1.0
  H  H14  1  0.01  0.42  0.14  1.0
  H  H15  1  0.15  0.42  0.51  1.0
  H  H16  1  0.57  0.58  0.16  1.0
  H  H17  1  0.44  0.58  0.79  1.0
  H  H18  1  0.3  0.03  0.81  1.0
  H  H19  1  0.86  0.03  0.84  1.0
  H  H20  1  0.29  0.97  0.49  1.0
  H  H21  1  0.72  0.97  0.46  1.0
  H  H22  1  0.44  0.09  0.72  1.0
  H  H23  1  0.73  0.09  0.93  1.0
  H  H24  1  0.15  0.91  0.58  1.0
  H  H25  1  0.86  0.91  0.37  1.0
  C  C26  1  0.71  0.58  0.52  1.0
  C  C27  1  0.45  0.58  0.13  1.0
  C  C28  1  0.88  0.42  0.78  1.0
  C  C29  1  0.13  0.42  0.17  1.0
  C  C30  1  0.48  0.16  0.99  1.0
  C  C31  1  0.53  0.16  0.95  1.0
  C  C32  1  0.11  0.84  0.3  1.0
  C  C33  1  0.06  0.84  0.35  1.0
  C  C34  1  0.22  0.26  0.89  1.0
  C  C35  1  0.94  0.26  0.76  1.0
  C  C36  1  0.36  0.74  0.41  1.0
  C  C37  1  0.65  0.74  0.54  1.0
  C  C38  1  0.52  0.97  0.38  1.0
  C  C39  1  0.64  0.97  0.27  1.0
  C  C40  1  0.07  0.03  0.91  1.0
  C  C41  1  0.95  0.03  0.03  1.0
  N  N42  1  0.13  0.0  0.55  1.0
  N  N43  1  0.04  0.0  0.1  1.0
  N  N44  1  0.46  1.0  0.74  1.0
  N  N45  1  0.55  1.0  0.2  1.0
  O  O46  1  0.89  0.82  0.27  1.0
  O  O47  1  0.28  0.82  0.38  1.0
  O  O48  1  0.7  0.18  0.03  1.0
  O  O49  1  0.31  0.18  0.92  1.0
  O  O50  1  0.72  0.5  0.4  1.0
  O  O51  1  0.29  0.5  0.55  1.0
  O  O52  1  0.86  0.5  0.9  1.0
  O  O53  1  0.3  0.5  0.75  1.0
  O  O54  1  0.06  0.73  0.49  1.0
  O  O55  1  0.95  0.73  0.45  1.0
  O  O56  1  0.53  0.27  0.8  1.0
  O  O57  1  0.64  0.27  0.85  1.0

data_CaH12C8(NO3)2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   8.02
_cell_length_b   8.02
_cell_length_c   9.82
_cell_angle_alpha   74.03
_cell_angle_beta   74.03
_cell_angle_gamma   62.08
_symmetry_Int_Tables_number   2
_chemical_formula_structural   CaH12C8(NO3)2
_chemical_formula_sum   'Ca2 H24 C16 N4 O12'
_cell_volume   528.06
_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  0.29  0.03  0.82  1.0
  H  H1  2  0.07  0.91  0.78  1.0
  H  H2  2  0.07  0.03  0.31  1.0
  H  H3  2  0.11  0.34  0.87  1.0
  H  H4  2  0.11  0.09  0.14  1.0
  H  H5  2  0.22  0.42  0.01  1.0
  H  H6  2  0.26  0.7  0.14  1.0
  H  H7  2  0.32  0.7  0.51  1.0
  H  H8  2  0.36  0.42  0.64  1.0
  H  H9  2  0.36  0.91  0.57  1.0
  H  H10  2  0.47  0.09  0.5  1.0
  H  H11  2  0.47  0.34  0.78  1.0
  H  H12  2  0.49  0.97  0.66  1.0
  C  C13  2  0.08  0.42  0.37  1.0
  C  C14  2  0.15  0.26  0.39  1.0
  C  C15  2  0.15  0.03  0.12  1.0
  C  C16  2  0.26  0.84  0.8  1.0
  C  C17  2  0.27  0.03  0.23  1.0
  C  C18  2  0.31  0.84  0.85  1.0
  C  C19  2  0.34  0.42  0.98  1.0
  C  C20  2  0.43  0.26  0.26  1.0
  N  N21  2  0.24  0.0  0.05  1.0
  N  N22  2  0.33  0.0  0.6  1.0
  O  O23  2  0.07  0.5  0.25  1.0
  O  O24  2  0.09  0.82  0.88  1.0
  O  O25  2  0.16  0.73  0.7  1.0
  O  O26  2  0.27  0.73  0.65  1.0
  O  O27  2  0.48  0.82  0.77  1.0
  O  O28  2  0.49  0.5  0.6  1.0

Ca Ca H H H H H H H H H H H H 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 N N N N O O O O O O O O O O O O
Ca Ca H H H H H H H H H H H H 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 N N N N O O O O O O O O O O O O 0 31 o + o 0 30 o + o 1 33 o - o 1 32 o - o 2 56 o o o 3 30 o o - 3 45 o - o 3 39 o - o 3 7 o - o 3 29 o o o 3 10 o o o 3 48 o o o 3 27 o o o 3 50 o o o 4 54 o o o 5 52 - o - 5 29 o o o 5 46 - o o 5 12 o o - 5 27 o o o 5 41 - + o 5 9 - + o 5 43 o + o 5 32 o o o 6 42 o + o 6 24 o o o 6 8 o + o 6 18 o + o 6 44 o o o 6 20 o o o 7 39 o o o 7 21 o o o 7 38 o o o 8 42 o o o 8 20 o - o 8 22 o o o 8 44 o - o 8 18 o o o 9 41 o o o 9 19 o o - 9 40 + o - 10 29 o o o 10 15 o o o 10 51 o o o 11 50 o o o 12 53 o o o 12 17 o o o 12 27 o o + 13 52 o o - 14 29 o o o 15 51 o o o 16 27 o o o 17 53 o o o 18 44 o - o 18 49 o o o 18 34 o o o 19 23 o o o 19 40 + o o 20 47 o o o 20 36 o o o 20 42 o + o 21 38 o o o 21 25 o o o 22 44 o - o 23 48 o o + 24 42 o + o 25 46 o o o 26 50 o o o 26 37 o o o 28 35 o o o 28 52 o o o 30 31 o o o 32 33 o o o 34 49 o o o 36 47 o o o 38 39 o o o 39 45 o o o 40 41 - o + 41 43 + o o 54 55 - o o 56 57 o o o 