data_Mg2B24C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.97
_cell_length_b   8.97
_cell_length_c   5.09
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2B24C
_chemical_formula_sum   'Mg4 B48 C2'
_cell_volume   409.1
_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  0.48  0.48  0.0  1.0
  Mg  Mg1  1  0.0  0.0  0.54  1.0
  Mg  Mg2  1  0.48  0.0  0.82  1.0
  Mg  Mg3  1  0.0  0.48  0.27  1.0
  B  B4  1  0.88  0.74  0.42  1.0
  B  B5  1  0.32  0.18  0.66  1.0
  B  B6  1  0.04  0.82  0.46  1.0
  B  B7  1  0.26  0.11  0.66  1.0
  B  B8  1  0.74  0.37  0.11  1.0
  B  B9  1  0.08  0.22  0.42  1.0
  B  B10  1  0.86  0.26  0.43  1.0
  B  B11  1  0.07  0.13  0.99  1.0
  B  B12  1  0.79  0.32  0.43  1.0
  B  B13  1  0.4  0.77  0.05  1.0
  B  B14  1  0.64  0.79  0.66  1.0
  B  B15  1  0.65  0.55  0.64  1.0
  B  B16  1  0.11  0.71  0.43  1.0
  B  B17  1  0.93  0.15  0.46  1.0
  B  B18  1  0.18  0.64  0.43  1.0
  B  B19  1  0.27  0.16  0.98  1.0
  B  B20  1  0.6  0.23  0.97  1.0
  B  B21  1  0.59  0.74  0.98  1.0
  B  B22  1  0.52  0.63  0.91  1.0
  B  B23  1  0.74  0.08  0.67  1.0
  B  B24  1  0.15  0.04  0.63  1.0
  B  B25  1  0.41  0.65  0.45  1.0
  B  B26  1  0.23  0.59  0.11  1.0
  B  B27  1  0.16  0.7  0.11  1.0
  B  B28  1  0.32  0.41  0.64  1.0
  B  B29  1  0.81  0.27  0.11  1.0
  B  B30  1  0.13  0.9  0.1  1.0
  B  B31  1  0.71  0.86  0.66  1.0
  B  B32  1  0.44  0.33  0.91  1.0
  B  B33  1  0.71  0.05  0.59  1.0
  B  B34  1  0.25  0.92  0.59  1.0
  B  B35  1  0.74  0.6  0.12  1.0
  B  B36  1  0.7  0.81  0.98  1.0
  B  B37  1  0.33  0.52  0.18  1.0
  B  B38  1  0.23  0.37  0.12  1.0
  B  B39  1  0.83  0.07  0.1  1.0
  B  B40  1  0.2  0.4  0.04  1.0
  B  B41  1  0.82  0.93  0.63  1.0
  B  B42  1  0.77  0.57  0.04  1.0
  B  B43  1  0.9  0.83  0.99  1.0
  B  B44  1  0.37  0.74  0.97  1.0
  B  B45  1  0.22  0.88  0.67  1.0
  B  B46  1  0.37  0.23  0.98  1.0
  B  B47  1  0.55  0.32  0.45  1.0
  B  B48  1  0.05  0.25  0.5  1.0
  B  B49  1  0.63  0.44  0.18  1.0
  B  B50  1  0.92  0.71  0.5  1.0
  B  B51  1  0.57  0.2  0.05  1.0
  C  C52  1  0.48  0.48  0.54  1.0
  C  C53  1  0.0  0.0  0.0  1.0

data_Mg2B24C
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.09
_cell_length_b   8.97
_cell_length_c   8.97
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2B24C
_chemical_formula_sum   'Mg4 B48 C2'
_cell_volume   409.1
_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  0.48  0.48  1.0
  Mg  Mg1  1  0.27  0.0  0.48  1.0
  Mg  Mg2  1  0.54  0.0  0.0  1.0
  Mg  Mg3  1  0.82  0.48  0.0  1.0
  B  B4  1  0.04  0.2  0.4  1.0
  B  B5  1  0.04  0.77  0.57  1.0
  B  B6  1  0.05  0.4  0.77  1.0
  B  B7  1  0.05  0.57  0.2  1.0
  B  B8  1  0.1  0.13  0.9  1.0
  B  B9  1  0.1  0.83  0.07  1.0
  B  B10  1  0.11  0.23  0.59  1.0
  B  B11  1  0.11  0.74  0.37  1.0
  B  B12  1  0.11  0.16  0.7  1.0
  B  B13  1  0.11  0.81  0.27  1.0
  B  B14  1  0.12  0.23  0.37  1.0
  B  B15  1  0.12  0.74  0.6  1.0
  B  B16  1  0.18  0.33  0.52  1.0
  B  B17  1  0.18  0.63  0.44  1.0
  B  B18  1  0.42  0.08  0.22  1.0
  B  B19  1  0.42  0.88  0.74  1.0
  B  B20  1  0.43  0.18  0.64  1.0
  B  B21  1  0.43  0.79  0.32  1.0
  B  B22  1  0.43  0.11  0.71  1.0
  B  B23  1  0.43  0.86  0.26  1.0
  B  B24  1  0.45  0.41  0.65  1.0
  B  B25  1  0.45  0.55  0.32  1.0
  B  B26  1  0.46  0.04  0.82  1.0
  B  B27  1  0.46  0.93  0.15  1.0
  B  B28  1  0.5  0.05  0.25  1.0
  B  B29  1  0.5  0.92  0.71  1.0
  B  B30  1  0.59  0.25  0.92  1.0
  B  B31  1  0.59  0.71  0.05  1.0
  B  B32  1  0.63  0.15  0.04  1.0
  B  B33  1  0.63  0.82  0.93  1.0
  B  B34  1  0.64  0.32  0.41  1.0
  B  B35  1  0.64  0.65  0.55  1.0
  B  B36  1  0.66  0.26  0.11  1.0
  B  B37  1  0.66  0.71  0.86  1.0
  B  B38  1  0.66  0.32  0.18  1.0
  B  B39  1  0.66  0.64  0.79  1.0
  B  B40  1  0.67  0.22  0.88  1.0
  B  B41  1  0.67  0.74  0.08  1.0
  B  B42  1  0.91  0.44  0.33  1.0
  B  B43  1  0.91  0.52  0.63  1.0
  B  B44  1  0.97  0.37  0.74  1.0
  B  B45  1  0.97  0.6  0.23  1.0
  B  B46  1  0.98  0.27  0.16  1.0
  B  B47  1  0.98  0.7  0.81  1.0
  B  B48  1  0.98  0.37  0.23  1.0
  B  B49  1  0.98  0.59  0.74  1.0
  B  B50  1  0.99  0.07  0.13  1.0
  B  B51  1  0.99  0.9  0.83  1.0
  C  C52  1  0.0  0.0  0.0  1.0
  C  C53  1  0.54  0.48  0.48  1.0

Mg Mg Mg Mg B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B C C
Mg Mg Mg Mg B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B C C 0 32 o o - 0 37 o o o 0 49 o o o 0 22 o o - 1 17 - o o 1 6 o - o 1 24 o o o 2 45 o - o 2 34 o - o 2 13 o - + 2 44 o - o 2 7 o o o 2 5 o o o 2 46 o o o 2 19 o o o 2 31 o - o 2 14 o - o 2 36 o - o 2 21 o - o 2 33 o o o 2 23 o o o 2 51 o o + 2 20 o o o 3 29 - o o 3 8 - o o 3 12 - o o 3 10 - o o 3 42 - o o 3 35 - o o 3 50 - o o 3 4 - o o 3 40 o o o 3 38 o o o 3 48 o o o 3 9 o o o 3 27 o o o 3 26 o o o 3 18 o o o 3 16 o o o 4 50 o o o 5 7 o o o 5 28 o o o 6 16 o o o 7 24 o o o 8 49 o o o 8 29 o o o 9 48 o o o 10 12 o o o 10 17 o o o 11 53 o o + 12 47 o o o 13 44 o o - 14 31 o o o 14 15 o o o 15 52 o o o 15 22 o o o 16 18 o o o 18 25 o o o 19 46 o o o 20 51 o o + 21 22 o o o 21 36 o o o 23 33 o o o 25 37 o o o 25 52 o o o 26 27 o o o 26 37 o o o 27 30 o o o 28 32 o o o 28 52 o o o 29 39 o o o 30 53 o + o 31 41 o o o 32 46 o o o 34 45 o o o 35 42 o o o 36 43 o o o 38 40 o o o 39 53 + o o 41 43 o o o 43 53 + + + 47 52 o o o 47 49 o o o 