data_Mg(BC)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.23
_cell_length_b   7.23
_cell_length_c   7.46
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   81.82
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg(BC)2
_chemical_formula_sum   'Mg8 B16 C16'
_cell_volume   385.92
_cell_formula_units_Z   8
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  0.46  0.09  0.08  1.0
  Mg  Mg1  1  0.46  0.64  0.81  1.0
  Mg  Mg2  1  0.46  0.36  0.65  1.0
  Mg  Mg3  1  0.46  0.91  0.39  1.0
  Mg  Mg4  1  0.8  0.0  0.73  1.0
  Mg  Mg5  1  0.67  0.0  0.0  1.0
  Mg  Mg6  1  0.13  0.0  0.73  1.0
  Mg  Mg7  1  0.26  0.0  0.0  1.0
  B  B8  1  0.86  0.51  0.63  1.0
  B  B9  1  0.86  0.49  0.83  1.0
  B  B10  1  0.07  0.78  0.56  1.0
  B  B11  1  0.07  0.22  0.9  1.0
  B  B12  1  0.07  0.51  0.63  1.0
  B  B13  1  0.86  0.22  0.9  1.0
  B  B14  1  0.86  0.78  0.56  1.0
  B  B15  1  0.07  0.49  0.83  1.0
  B  B16  1  0.19  0.89  0.87  1.0
  B  B17  1  0.19  0.11  0.6  1.0
  B  B18  1  0.73  0.11  0.6  1.0
  B  B19  1  0.73  0.89  0.87  1.0
  B  B20  1  0.46  0.83  0.06  1.0
  B  B21  1  0.46  0.9  0.79  1.0
  B  B22  1  0.46  0.1  0.68  1.0
  B  B23  1  0.46  0.17  0.41  1.0
  C  C24  1  0.1  0.92  0.68  1.0
  C  C25  1  0.82  0.35  0.41  1.0
  C  C26  1  0.82  0.65  0.05  1.0
  C  C27  1  0.1  0.08  0.78  1.0
  C  C28  1  0.82  0.92  0.68  1.0
  C  C29  1  0.82  0.08  0.78  1.0
  C  C30  1  0.1  0.65  0.05  1.0
  C  C31  1  0.1  0.35  0.41  1.0
  C  C32  1  0.19  0.3  0.87  1.0
  C  C33  1  0.19  0.7  0.6  1.0
  C  C34  1  0.73  0.7  0.6  1.0
  C  C35  1  0.73  0.3  0.87  1.0
  C  C36  1  0.46  0.98  0.72  1.0
  C  C37  1  0.46  0.75  0.45  1.0
  C  C38  1  0.46  0.25  0.01  1.0
  C  C39  1  0.46  0.02  0.74  1.0

data_Mg(BC)2
_symmetry_space_group_name_H-M   P1
_cell_length_a   7.23
_cell_length_b   7.23
_cell_length_c   7.46
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   98.18
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg(BC)2
_chemical_formula_sum   'Mg8 B16 C16'
_cell_volume   385.92
_cell_formula_units_Z   8
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  0.13  0.0  0.27  1.0
  Mg  Mg1  1  0.26  0.0  0.0  1.0
  Mg  Mg2  1  0.46  0.09  0.61  1.0
  Mg  Mg3  1  0.46  0.36  0.19  1.0
  Mg  Mg4  1  0.46  0.64  0.35  1.0
  Mg  Mg5  1  0.46  0.91  0.92  1.0
  Mg  Mg6  1  0.67  0.0  0.0  1.0
  Mg  Mg7  1  0.8  0.0  0.27  1.0
  B  B8  1  0.07  0.22  0.44  1.0
  B  B9  1  0.07  0.49  0.37  1.0
  B  B10  1  0.07  0.51  0.17  1.0
  B  B11  1  0.07  0.78  0.1  1.0
  B  B12  1  0.19  0.11  0.13  1.0
  B  B13  1  0.19  0.89  0.4  1.0
  B  B14  1  0.46  0.1  0.21  1.0
  B  B15  1  0.46  0.17  0.94  1.0
  B  B16  1  0.46  0.83  0.59  1.0
  B  B17  1  0.46  0.9  0.32  1.0
  B  B18  1  0.73  0.11  0.13  1.0
  B  B19  1  0.73  0.89  0.4  1.0
  B  B20  1  0.86  0.22  0.44  1.0
  B  B21  1  0.86  0.49  0.37  1.0
  B  B22  1  0.86  0.51  0.17  1.0
  B  B23  1  0.86  0.78  0.1  1.0
  C  C24  1  0.1  0.08  0.32  1.0
  C  C25  1  0.1  0.35  0.95  1.0
  C  C26  1  0.1  0.65  0.59  1.0
  C  C27  1  0.1  0.92  0.22  1.0
  C  C28  1  0.19  0.3  0.4  1.0
  C  C29  1  0.19  0.7  0.13  1.0
  C  C30  1  0.46  0.02  0.28  1.0
  C  C31  1  0.46  0.25  0.55  1.0
  C  C32  1  0.46  0.75  0.99  1.0
  C  C33  1  0.46  0.98  0.26  1.0
  C  C34  1  0.73  0.3  0.4  1.0
  C  C35  1  0.73  0.7  0.13  1.0
  C  C36  1  0.82  0.08  0.32  1.0
  C  C37  1  0.82  0.35  0.95  1.0
  C  C38  1  0.82  0.65  0.59  1.0
  C  C39  1  0.82  0.92  0.22  1.0

Mg Mg Mg Mg Mg Mg Mg Mg B B B B B B B B B B B B B B B B C C C C C C C C C C C C C C C C