data_MgB7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.23
_cell_length_b   7.23
_cell_length_c   7.23
_cell_angle_alpha   131.37
_cell_angle_beta   87.87
_cell_angle_gamma   112.1
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgB7
_chemical_formula_sum   'Mg4 B28'
_cell_volume   250.54
_cell_formula_units_Z   4
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  Mg28  1  0.98  0.4  0.93  1.0
  Mg  Mg29  1  0.0  0.81  0.11  1.0
  Mg  Mg30  1  0.49  0.6  0.02  1.0
  Mg  Mg31  1  0.51  0.6  0.02  1.0
  B  B0  1  0.51  0.81  0.36  1.0
  B  B1  1  0.47  0.19  0.4  1.0
  B  B2  1  0.47  0.81  0.68  1.0
  B  B3  1  0.53  0.39  0.68  1.0
  B  B4  1  0.47  0.39  0.68  1.0
  B  B5  1  0.51  0.02  0.64  1.0
  B  B6  1  0.51  0.39  0.36  1.0
  B  B7  1  0.45  0.81  0.36  1.0
  B  B8  1  0.05  0.33  0.32  1.0
  B  B9  1  0.93  0.67  0.36  1.0
  B  B10  1  0.93  0.33  0.72  1.0
  B  B11  1  0.07  0.87  0.72  1.0
  B  B12  1  0.93  0.87  0.72  1.0
  B  B13  1  0.05  0.54  0.68  1.0
  B  B14  1  0.05  0.87  0.32  1.0
  B  B15  1  0.9  0.33  0.32  1.0
  B  B16  1  0.98  0.48  0.11  1.0
  B  B17  1  0.98  0.73  0.11  1.0
  B  B18  1  0.0  0.48  0.93  1.0
  B  B19  1  0.0  0.73  0.93  1.0
  B  B20  1  0.98  0.86  0.43  1.0
  B  B21  1  0.98  0.35  0.43  1.0
  B  B22  1  0.0  0.86  0.61  1.0
  B  B23  1  0.0  0.35  0.61  1.0
  B  B24  1  0.0  0.48  0.23  1.0
  B  B25  1  0.0  0.73  0.23  1.0
  B  B26  1  0.98  0.48  0.81  1.0
  B  B27  1  0.98  0.73  0.81  1.0

data_MgB7
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.96
_cell_length_b   7.23
_cell_length_c   7.23
_cell_angle_alpha   67.9
_cell_angle_beta   65.68
_cell_angle_gamma   65.68
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgB7
_chemical_formula_sum   'Mg4 B28'
_cell_volume   250.54
_cell_formula_units_Z   4
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  0.19  -0.0  0.7  1.0
  Mg  Mg1  1  0.58  0.02  0.47  1.0
  Mg  Mg2  1  0.88  0.51  0.58  1.0
  Mg  Mg3  1  0.91  0.49  0.58  1.0
  B  B4  1  0.05  0.07  0.16  1.0
  B  B5  1  0.08  0.53  0.72  1.0
  B  B6  1  0.11  0.49  0.03  1.0
  B  B7  1  0.12  0.02  0.43  1.0
  B  B8  1  0.14  0.47  0.72  1.0
  B  B9  1  0.14  -0.0  0.25  1.0
  B  B10  1  0.18  0.95  0.55  1.0
  B  B11  1  0.2  0.93  0.16  1.0
  B  B12  1  0.25  0.02  0.93  1.0
  B  B13  1  0.25  0.02  0.62  1.0
  B  B14  1  0.26  0.07  0.31  1.0
  B  B15  1  0.27  -0.0  0.5  1.0
  B  B16  1  0.27  -0.0  0.81  1.0
  B  B17  1  0.28  0.53  0.79  1.0
  B  B18  1  0.49  0.49  0.38  1.0
  B  B19  1  0.5  0.02  0.36  1.0
  B  B20  1  0.5  0.02  0.67  1.0
  B  B21  1  0.51  0.95  0.86  1.0
  B  B22  1  0.52  0.0  0.55  1.0
  B  B23  1  0.52  0.0  0.24  1.0
  B  B24  1  0.57  0.1  0.01  1.0
  B  B25  1  0.59  0.07  0.62  1.0
  B  B26  1  0.63  0.02  0.92  1.0
  B  B27  1  0.63  0.55  0.45  1.0
  B  B28  1  0.65  0.0  0.74  1.0
  B  B29  1  0.66  0.53  0.14  1.0
  B  B30  1  0.69  0.49  0.45  1.0
  B  B31  1  0.72  0.95  0.01  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