data_CaH7C5O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.61
_cell_length_b   7.72
_cell_length_c   9.73
_cell_angle_alpha   110.68
_cell_angle_beta   101.54
_cell_angle_gamma   98.31
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaH7C5O7
_chemical_formula_sum   'Ca2 H14 C10 O14'
_cell_volume   375.58
_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  0.69  0.57  0.41  1.0
  Ca  Ca1  1  0.86  0.31  0.35  1.0
  H  H2  1  0.19  0.37  0.77  1.0
  H  H3  1  0.36  0.5  0.99  1.0
  H  H4  1  0.51  0.54  0.88  1.0
  H  H5  1  0.04  0.34  0.88  1.0
  H  H6  1  0.18  0.22  0.1  1.0
  H  H7  1  0.38  0.66  0.66  1.0
  H  H8  1  0.27  0.68  0.24  1.0
  H  H9  1  0.28  0.2  0.52  1.0
  H  H10  1  0.6  0.59  0.27  1.0
  H  H11  1  0.95  0.29  0.49  1.0
  H  H12  1  0.91  0.13  0.87  1.0
  H  H13  1  0.65  0.75  0.89  1.0
  H  H14  1  0.1  0.16  0.96  1.0
  H  H15  1  0.46  0.72  0.8  1.0
  C  C16  1  0.78  0.56  0.48  1.0
  C  C17  1  0.77  0.32  0.28  1.0
  C  C18  1  0.78  0.62  0.98  1.0
  C  C19  1  0.77  0.26  0.78  1.0
  C  C20  1  0.77  0.03  0.79  1.0
  C  C21  1  0.78  0.85  0.97  1.0
  C  C22  1  0.86  0.7  0.58  1.0
  C  C23  1  0.69  0.18  0.18  1.0
  C  C24  1  0.89  0.23  0.2  1.0
  C  C25  1  0.66  0.65  0.56  1.0
  O  O26  1  0.37  0.51  0.89  1.0
  O  O27  1  0.18  0.37  0.87  1.0
  O  O28  1  0.61  0.9  0.04  1.0
  O  O29  1  0.95  0.98  0.72  1.0
  O  O30  1  0.69  0.45  0.05  1.0
  O  O31  1  0.86  0.43  0.71  1.0
  O  O32  1  0.22  0.92  0.41  1.0
  O  O33  1  0.33  0.96  0.35  1.0
  O  O34  1  0.53  0.42  0.95  1.0
  O  O35  1  0.02  0.46  0.81  1.0
  O  O36  1  0.16  0.37  0.96  1.0
  O  O37  1  0.39  0.51  0.8  1.0
  O  O38  1  0.45  0.25  0.89  1.0
  O  O39  1  0.1  0.63  0.87  1.0

data_CaH7C5O7
_symmetry_space_group_name_H-M   P-1
_cell_length_a   5.61
_cell_length_b   7.72
_cell_length_c   9.73
_cell_angle_alpha   110.68
_cell_angle_beta   101.54
_cell_angle_gamma   98.31
_symmetry_Int_Tables_number   2
_chemical_formula_structural   CaH7C5O7
_chemical_formula_sum   'Ca2 H14 C10 O14'
_cell_volume   375.58
_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  0.42  0.13  0.03  1.0
  H  H1  2  0.01  0.76  0.14  1.0
  H  H2  2  0.08  0.07  0.61  1.0
  H  H3  2  0.1  0.22  0.28  1.0
  H  H4  2  0.18  0.28  0.42  1.0
  H  H5  2  0.24  0.1  0.5  1.0
  H  H6  2  0.32  0.15  0.89  1.0
  H  H7  2  0.37  0.31  0.51  1.0
  C  C8  2  0.38  0.21  0.18  1.0
  C  C9  2  0.41  0.74  0.8  1.0
  C  C10  2  0.49  0.59  0.41  1.0
  C  C11  2  0.49  0.82  0.4  1.0
  C  C12  2  0.5  0.88  0.9  1.0
  O  O13  2  0.06  0.52  0.97  1.0
  O  O14  2  0.09  0.07  0.51  1.0
  O  O15  2  0.12  0.07  0.42  1.0
  O  O16  2  0.17  0.81  0.51  1.0
  O  O17  2  0.25  0.98  0.57  1.0
  O  O18  2  0.33  0.46  0.66  1.0
  O  O19  2  0.41  0.01  0.67  1.0

Ca Ca H H H H H H H H H H H H H H C C C C C C C C C C O O O O O O O O O O O O O O