data_CuMoH5C2NO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.61
_cell_length_b   6.8
_cell_length_c   9.21
_cell_angle_alpha   69.17
_cell_angle_beta   85.37
_cell_angle_gamma   65.69
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuMoH5C2NO4
_chemical_formula_sum   'Cu2 Mo2 H10 C4 N2 O8'
_cell_volume   298.12
_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
  Cu  Cu0  1  0.38  0.13  0.05  1.0
  Cu  Cu1  1  0.77  0.32  0.53  1.0
  Mo  Mo2  1  0.97  0.7  0.56  1.0
  Mo  Mo3  1  0.18  0.75  0.02  1.0
  H  H4  1  1.0  0.96  0.9  1.0
  H  H5  1  0.15  0.49  0.68  1.0
  H  H6  1  0.57  0.08  0.17  1.0
  H  H7  1  0.58  0.38  0.41  1.0
  H  H8  1  0.07  0.83  0.57  1.0
  H  H9  1  0.08  0.62  0.01  1.0
  H  H10  1  0.28  0.34  0.58  1.0
  H  H11  1  0.87  0.11  1.0  1.0
  H  H12  1  0.47  0.58  0.76  1.0
  H  H13  1  0.68  0.87  0.82  1.0
  C  C14  1  0.91  0.95  0.28  1.0
  C  C15  1  0.24  0.51  0.31  1.0
  C  C16  1  0.76  0.42  0.87  1.0
  C  C17  1  0.39  0.04  0.72  1.0
  N  N18  1  0.66  0.16  0.92  1.0
  N  N19  1  0.49  0.29  0.67  1.0
  O  O20  1  0.61  0.41  0.1  1.0
  O  O21  1  0.54  0.05  0.48  1.0
  O  O22  1  0.38  0.66  0.27  1.0
  O  O23  1  0.77  0.79  0.32  1.0
  O  O24  1  0.19  0.88  0.74  1.0
  O  O25  1  0.96  0.57  0.84  1.0
  O  O26  1  0.43  0.51  0.33  1.0
  O  O27  1  0.72  0.94  0.25  1.0

data_CuMoH5C2NO4
_symmetry_space_group_name_H-M   P-1
_cell_length_a   5.61
_cell_length_b   6.8
_cell_length_c   9.21
_cell_angle_alpha   69.17
_cell_angle_beta   85.37
_cell_angle_gamma   65.69
_symmetry_Int_Tables_number   2
_chemical_formula_structural   CuMoH5C2NO4
_chemical_formula_sum   'Cu2 Mo2 H10 C4 N2 O8'
_cell_volume   298.12
_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
  Cu  Cu0  2  0.3  0.91  0.76  1.0
  Mo  Mo1  2  0.11  0.53  0.73  1.0
  H  H2  2  0.0  0.39  0.72  1.0
  H  H3  2  0.08  0.26  0.39  1.0
  H  H4  2  0.2  0.12  0.29  1.0
  H  H5  2  0.39  0.36  0.47  1.0
  H  H6  2  0.5  0.85  0.88  1.0
  C  C7  2  0.17  0.28  0.02  1.0
  C  C8  2  0.32  0.81  0.42  1.0
  N  N9  2  0.41  0.06  0.37  1.0
  O  O10  2  0.12  0.66  0.45  1.0
  O  O11  2  0.3  0.44  0.97  1.0
  O  O12  2  0.35  0.29  0.04  1.0
  O  O13  2  0.46  0.82  0.19  1.0

Cu Cu Mo Mo H H H H H H H H H H C C C C N N O O O O O O O O
Cu Cu Mo Mo H H H H H H H H H H C C C C N N O O O O O O O O 0 6 o o o 0 20 o o o 1 7 o o o 1 21 o o o 2 5 + o o 2 8 + o o 2 21 o + o 3 9 o o o 3 4 - o - 3 20 o o o 4 11 o + o 4 24 + o o 5 10 o o o 5 25 - o o 6 27 o - o 6 20 o o o 6 21 o o o 7 26 o o o 7 20 o o o 7 21 o o o 8 21 - + o 8 24 o o o 9 20 o o o 9 25 - o - 10 19 o o o 10 17 o o o 10 21 o o o 11 18 o o o 11 16 o o o 11 20 o o + 12 24 o o o 12 16 o o o 13 17 o + o 13 25 o o o 14 27 o o o 14 20 o + o 14 21 o + o 15 26 o o o 15 20 o o o 15 21 o o o 16 18 o o o 16 25 o o o 16 20 o o + 17 24 o - o 17 19 o o o 17 21 o o o 18 20 o o + 19 21 o o o 20 27 o - o 20 26 o o o 20 22 o o o 21 27 o - o 21 23 o - o 21 26 o o o 22 26 o o o 23 27 o o o 