data_MgB2H4C8(N4O)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.0
_cell_length_b   10.0
_cell_length_c   10.0
_cell_angle_alpha   102.79
_cell_angle_beta   102.79
_cell_angle_gamma   123.86
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgB2H4C8(N4O)2
_chemical_formula_sum   'Mg2 B4 H8 C16 N16 O4'
_cell_volume   732.92
_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
  Mg  Mg0  1  0.0  0.24  0.35  1.0
  Mg  Mg1  1  0.0  0.0  0.0  1.0
  B  B2  1  0.55  0.12  0.18  1.0
  B  B3  1  0.69  0.12  0.88  1.0
  B  B4  1  0.12  0.93  0.82  1.0
  B  B5  1  0.12  0.31  0.53  1.0
  H  H6  1  0.8  0.66  0.41  1.0
  H  H7  1  0.44  0.66  0.65  1.0
  H  H8  1  0.44  0.58  0.71  1.0
  H  H9  1  0.8  0.58  0.94  1.0
  H  H10  1  0.9  0.44  0.29  1.0
  H  H11  1  0.58  0.67  0.06  1.0
  H  H12  1  0.34  0.8  1.0  1.0
  H  H13  1  0.66  0.56  0.77  1.0
  C  C14  1  0.57  0.23  0.76  1.0
  C  C15  1  0.67  0.23  0.3  1.0
  C  C16  1  0.67  0.01  0.47  1.0
  C  C17  1  0.57  0.01  0.59  1.0
  C  C18  1  0.99  0.67  0.94  1.0
  C  C19  1  0.01  0.91  0.41  1.0
  C  C20  1  0.25  0.57  0.24  1.0
  C  C21  1  0.23  0.33  0.12  1.0
  C  C22  1  0.43  0.46  0.32  1.0
  C  C23  1  0.81  0.46  0.74  1.0
  C  C24  1  0.05  0.54  0.32  1.0
  C  C25  1  0.43  0.78  0.04  1.0
  C  C26  1  0.7  0.81  0.39  1.0
  C  C27  1  0.78  0.05  0.96  1.0
  C  C28  1  0.78  0.19  0.39  1.0
  C  C29  1  0.46  0.19  0.67  1.0
  N  N30  1  0.79  0.0  0.13  1.0
  N  N31  1  0.45  0.0  0.93  1.0
  N  N32  1  0.21  0.48  0.13  1.0
  N  N33  1  0.79  0.24  0.23  1.0
  N  N34  1  0.76  0.45  0.58  1.0
  N  N35  1  0.24  0.69  0.77  1.0
  N  N36  1  0.24  0.03  0.58  1.0
  N  N37  1  0.0  0.55  0.48  1.0
  N  N38  1  0.04  0.93  0.16  1.0
  N  N39  1  0.2  0.93  0.9  1.0
  N  N40  1  0.44  0.07  0.16  1.0
  N  N41  1  0.04  0.31  0.2  1.0
  N  N42  1  0.17  0.2  0.55  1.0
  N  N43  1  0.31  0.44  0.8  1.0
  N  N44  1  0.31  0.8  0.55  1.0
  N  N45  1  0.93  0.8  0.51  1.0
  O  O46  1  0.0  0.24  0.29  1.0
  O  O47  1  0.0  0.0  0.06  1.0
  O  O48  1  0.0  0.24  0.41  1.0
  O  O49  1  0.0  0.0  0.35  1.0

data_MgB2H4C8(N4O)2
_symmetry_space_group_name_H-M   P1
_cell_length_a   9.41
_cell_length_b   10.0
_cell_length_c   10.0
_cell_angle_alpha   77.21
_cell_angle_beta   61.93
_cell_angle_gamma   61.93
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgB2H4C8(N4O)2
_chemical_formula_sum   'Mg2 B4 H8 C16 N16 O4'
_cell_volume   732.92
_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
  Mg  Mg0  1  0.0  0.0  0.0  1.0
  Mg  Mg1  1  0.89  0.35  0.76  1.0
  B  B2  1  0.11  0.82  0.19  1.0
  B  B3  1  0.24  0.88  0.57  1.0
  B  B4  1  0.78  0.53  0.81  1.0
  B  B5  1  0.94  0.18  0.43  1.0
  H  H6  1  0.02  0.65  0.77  1.0
  H  H7  1  0.14  0.29  0.47  1.0
  H  H8  1  0.25  0.41  0.14  1.0
  H  H9  1  0.61  0.06  0.9  1.0
  H  H10  1  0.64  0.94  0.23  1.0
  H  H11  1  0.8  0.77  0.1  1.0
  H  H12  1  0.81  1.0  0.53  1.0
  H  H13  1  0.87  0.71  0.86  1.0
  C  C14  1  0.08  0.96  0.73  1.0
  C  C15  1  0.14  0.32  0.97  1.0
  C  C16  1  0.22  0.12  0.9  1.0
  C  C17  1  0.22  0.32  0.51  1.0
  C  C18  1  0.34  0.24  0.68  1.0
  C  C19  1  0.42  0.39  0.89  1.0
  C  C20  1  0.42  0.59  0.56  1.0
  C  C21  1  0.47  0.76  0.34  1.0
  C  C22  1  0.5  0.41  0.1  1.0
  C  C23  1  0.52  0.67  0.27  1.0
  C  C24  1  0.54  0.47  0.66  1.0
  C  C25  1  0.72  0.74  0.35  1.0
  C  C26  1  0.72  0.94  0.32  1.0
  C  C27  1  0.74  0.04  0.65  1.0
  C  C28  1  0.8  0.39  0.59  1.0
  C  C29  1  0.94  0.3  0.44  1.0
  N  N30  1  0.01  0.23  0.55  1.0
  N  N31  1  0.03  0.9  0.26  1.0
  N  N32  1  0.07  0.48  0.46  1.0
  N  N33  1  0.07  0.93  0.45  1.0
  N  N34  1  0.11  0.2  0.74  1.0
  N  N35  1  0.25  0.55  0.5  1.0
  N  N36  1  0.3  0.51  0.13  1.0
  N  N37  1  0.35  0.13  0.74  1.0
  N  N38  1  0.45  0.58  0.21  1.0
  N  N39  1  0.63  0.8  0.87  1.0
  N  N40  1  0.65  0.55  0.98  1.0
  N  N41  1  0.78  0.16  0.11  1.0
  N  N42  1  0.88  0.58  0.31  1.0
  N  N43  1  0.88  0.13  0.78  1.0
  N  N44  1  0.91  0.16  0.37  1.0
  N  N45  1  0.92  0.77  0.54  1.0
  O  O46  1  0.65  0.35  0.0  1.0
  O  O47  1  0.83  0.41  0.76  1.0
  O  O48  1  0.94  0.06  0.0  1.0
  O  O49  1  0.95  0.29  0.76  1.0

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