data_TiH20C8(NF3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.95
_cell_length_b   7.96
_cell_length_c   8.0
_cell_angle_alpha   118.93
_cell_angle_beta   119.41
_cell_angle_gamma   90.2
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiH20C8(NF3)2
_chemical_formula_sum   'Ti1 H20 C8 N2 F6'
_cell_volume   366.4
_cell_formula_units_Z   1
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
  Ti  Ti0  1  0.97  0.07  0.78  1.0
  H  H1  1  0.16  0.8  0.78  1.0
  H  H2  1  0.72  0.06  0.54  1.0
  H  H3  1  0.15  0.08  0.61  1.0
  H  H4  1  0.83  0.27  0.01  1.0
  H  H5  1  0.29  0.12  0.19  1.0
  H  H6  1  0.83  0.94  0.26  1.0
  H  H7  1  0.41  0.01  0.23  1.0
  H  H8  1  0.6  0.98  0.7  1.0
  H  H9  1  0.99  0.28  0.66  1.0
  H  H10  1  0.61  0.11  0.6  1.0
  H  H11  1  0.31  0.18  0.08  1.0
  H  H12  1  1.0  0.73  0.14  1.0
  H  H13  1  0.63  0.8  0.18  1.0
  H  H14  1  0.49  0.73  0.31  1.0
  H  H15  1  0.98  0.26  0.51  1.0
  H  H16  1  0.43  0.32  0.59  1.0
  H  H17  1  0.54  0.37  0.5  1.0
  H  H18  1  0.03  0.79  0.31  1.0
  H  H19  1  0.87  0.99  0.41  1.0
  H  H20  1  0.03  0.87  0.23  1.0
  C  C21  1  0.38  0.9  0.59  1.0
  C  C22  1  0.69  0.89  0.02  1.0
  C  C23  1  0.95  0.18  0.03  1.0
  C  C24  1  0.64  0.2  0.22  1.0
  C  C25  1  0.3  0.26  0.73  1.0
  C  C26  1  0.06  0.86  0.8  1.0
  C  C27  1  0.87  0.02  0.91  1.0
  C  C28  1  0.07  0.85  0.67  1.0
  N  N29  1  0.02  0.07  0.98  1.0
  N  N30  1  0.99  0.05  0.87  1.0
  F  F31  1  0.52  0.22  0.44  1.0
  F  F32  1  0.55  0.15  0.91  1.0
  F  F33  1  0.83  0.52  0.3  1.0
  F  F34  1  0.34  0.86  0.26  1.0
  F  F35  1  0.37  0.92  0.84  1.0
  F  F36  1  0.06  0.52  0.53  1.0

data_TiH20C8(NF3)2
_symmetry_space_group_name_H-M   P1
_cell_length_a   7.95
_cell_length_b   7.96
_cell_length_c   8.0
_cell_angle_alpha   118.93
_cell_angle_beta   119.41
_cell_angle_gamma   90.2
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiH20C8(NF3)2
_chemical_formula_sum   'Ti1 H20 C8 N2 F6'
_cell_volume   366.4
_cell_formula_units_Z   1
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
  Ti  Ti0  1  0.97  0.07  0.78  1.0
  H  H1  1  0.03  0.87  0.23  1.0
  H  H2  1  0.03  0.79  0.31  1.0
  H  H3  1  0.15  0.08  0.61  1.0
  H  H4  1  0.16  0.8  0.78  1.0
  H  H5  1  0.29  0.12  0.19  1.0
  H  H6  1  0.31  0.18  0.08  1.0
  H  H7  1  0.41  0.01  0.23  1.0
  H  H8  1  0.43  0.32  0.59  1.0
  H  H9  1  0.49  0.73  0.31  1.0
  H  H10  1  0.54  0.37  0.5  1.0
  H  H11  1  0.6  0.98  0.7  1.0
  H  H12  1  0.61  0.11  0.6  1.0
  H  H13  1  0.63  0.8  0.18  1.0
  H  H14  1  0.72  0.06  0.54  1.0
  H  H15  1  0.83  0.94  0.26  1.0
  H  H16  1  0.83  0.27  0.01  1.0
  H  H17  1  0.87  0.99  0.41  1.0
  H  H18  1  0.98  0.26  0.51  1.0
  H  H19  1  0.99  0.28  0.66  1.0
  H  H20  1  1.0  0.73  0.14  1.0
  C  C21  1  0.06  0.86  0.8  1.0
  C  C22  1  0.07  0.85  0.67  1.0
  C  C23  1  0.3  0.26  0.73  1.0
  C  C24  1  0.38  0.9  0.59  1.0
  C  C25  1  0.64  0.2  0.22  1.0
  C  C26  1  0.69  0.89  0.02  1.0
  C  C27  1  0.87  0.02  0.91  1.0
  C  C28  1  0.95  0.18  0.03  1.0
  N  N29  1  0.02  0.07  0.98  1.0
  N  N30  1  0.99  0.05  0.87  1.0
  F  F31  1  0.06  0.52  0.53  1.0
  F  F32  1  0.34  0.86  0.26  1.0
  F  F33  1  0.37  0.92  0.84  1.0
  F  F34  1  0.52  0.22  0.44  1.0
  F  F35  1  0.55  0.15  0.91  1.0
  F  F36  1  0.83  0.52  0.3  1.0

Ti 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 N N F F F F F F
Ti 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 N N F F F F F F 0 30 o o o 1 28 o o o 1 26 o o o 1 35 o o o 1 36 o o o 2 10 o o o 3 25 o o o 4 23 o o o 4 32 o o - 4 33 o o o 5 7 o o o 5 11 o o o 6 19 o o o 6 13 o o o 6 22 o o o 6 24 o + o 7 34 o - o 7 31 o o o 7 24 o o o 8 21 o o o 8 10 o + o 8 32 o + o 9 15 o o o 11 24 o o o 12 20 + o o 12 18 + o o 13 22 o o o 13 19 o o o 14 34 o o o 15 24 o o o 15 36 + o o 16 31 o o o 16 17 o o o 17 31 o o o 17 24 o o o 18 20 o o o 21 32 o + o 21 35 o o o 22 24 o + o 23 27 o o - 23 29 + o - 24 32 o o - 24 35 o - - 24 31 o o o 24 33 o o o 25 32 o o o 26 28 o o o 27 29 + o o 27 30 o o o 28 35 o o o 29 30 - o o 32 35 o - o 33 36 + o o 