data_V3H4NO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.1
_cell_length_b   8.58
_cell_length_c   8.05
_cell_angle_alpha   90.0
_cell_angle_beta   96.43
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   V3H4NO8
_chemical_formula_sum   'V6 H8 N2 O16'
_cell_volume   350.15
_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
  V  V0  1  0.64  0.15  0.59  1.0
  V  V1  1  0.56  0.44  0.41  1.0
  V  V2  1  0.17  0.47  0.44  1.0
  V  V3  1  0.03  0.76  0.56  1.0
  V  V4  1  0.03  0.11  0.56  1.0
  V  V5  1  0.17  0.82  0.44  1.0
  H  H6  1  0.66  0.97  0.01  1.0
  H  H7  1  0.53  0.26  0.99  1.0
  H  H8  1  0.53  0.61  0.99  1.0
  H  H9  1  0.66  0.32  0.01  1.0
  H  H10  1  0.5  0.44  0.45  1.0
  H  H11  1  0.7  0.15  0.55  1.0
  H  H12  1  0.95  0.44  0.45  1.0
  H  H13  1  0.25  0.15  0.55  1.0
  N  N14  1  0.28  0.15  0.53  1.0
  N  N15  1  0.92  0.44  0.48  1.0
  O  O16  1  0.58  0.83  0.61  1.0
  O  O17  1  0.73  0.15  0.38  1.0
  O  O18  1  0.61  0.54  0.39  1.0
  O  O19  1  0.74  0.72  0.22  1.0
  O  O20  1  0.74  0.16  0.22  1.0
  O  O21  1  0.46  0.87  0.79  1.0
  O  O22  1  0.47  0.44  0.62  1.0
  O  O23  1  0.46  0.75  0.04  1.0
  O  O24  1  0.46  0.54  0.04  1.0
  O  O25  1  0.74  0.83  0.96  1.0
  O  O26  1  0.73  0.15  0.01  1.0
  O  O27  1  0.47  0.44  0.99  1.0
  O  O28  1  0.61  0.75  0.39  1.0
  O  O29  1  0.58  0.04  0.61  1.0
  O  O30  1  0.46  0.42  0.79  1.0
  O  O31  1  0.74  0.05  0.96  1.0

data_V3H4NO8
_symmetry_space_group_name_H-M   P-1
_cell_length_a   5.1
_cell_length_b   8.05
_cell_length_c   8.58
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   96.43
_symmetry_Int_Tables_number   2
_chemical_formula_structural   V3H4NO8
_chemical_formula_sum   'V6 H8 N2 O16'
_cell_volume   350.15
_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
  V  V0  2  0.04  0.09  0.35  1.0
  V  V1  2  0.43  0.06  0.97  1.0
  V  V2  2  0.43  0.06  0.32  1.0
  H  H3  2  0.06  0.51  0.18  1.0
  H  H4  2  0.06  0.51  0.53  1.0
  H  H5  2  0.1  0.05  0.35  1.0
  H  H6  2  0.35  0.95  0.65  1.0
  N  N7  2  0.32  0.97  0.65  1.0
  O  O8  2  0.02  0.89  0.75  1.0
  O  O9  2  0.02  0.89  0.96  1.0
  O  O10  2  0.13  0.51  0.35  1.0
  O  O11  2  0.13  0.88  0.35  1.0
  O  O12  2  0.14  0.46  0.04  1.0
  O  O13  2  0.14  0.46  0.25  1.0
  O  O14  2  0.14  0.72  0.37  1.0
  O  O15  2  0.14  0.72  0.92  1.0

V V V V V V H H H H H H H H N N O O O O O O O O O O O O O O O O
V V V V V V H H H H H H H H N N O O O O O O O O O O O O O O O O 0 11 o o o 0 29 o o o 1 10 o o o 1 18 o o o 2 15 - o o 2 12 - o o 3 5 o o o 4 14 o o o 4 13 o o o 6 31 o + - 6 25 o o - 7 9 o o + 8 24 o o + 8 23 o o + 10 22 o o o 11 17 o o o 12 15 o o o 13 14 o o o 16 21 o o o 16 28 o o o 16 29 o + o 17 20 o o o 18 28 o o o 19 23 o o o 19 28 o o o 21 25 o o o 22 30 o o o 24 27 o o - 26 31 o o - 