data_Mg3B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.75
_cell_length_b   5.75
_cell_length_c   13.82
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg3B
_chemical_formula_sum   'Mg18 B6'
_cell_volume   396.15
_cell_formula_units_Z   6
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  Mg6  1  0.0  0.9  0.45  1.0
  Mg  Mg7  1  0.64  0.53  0.45  1.0
  Mg  Mg8  1  0.36  0.53  0.45  1.0
  Mg  Mg9  1  0.88  0.09  0.36  1.0
  Mg  Mg10  1  0.24  0.45  0.36  1.0
  Mg  Mg11  1  0.51  0.45  0.36  1.0
  Mg  Mg12  1  0.88  0.33  0.73  1.0
  Mg  Mg13  1  0.43  0.83  0.73  1.0
  Mg  Mg14  1  0.32  0.83  0.73  1.0
  Mg  Mg15  1  0.88  0.33  0.18  1.0
  Mg  Mg16  1  0.43  0.83  0.18  1.0
  Mg  Mg17  1  0.32  0.83  0.18  1.0
  Mg  Mg18  1  0.0  0.66  0.09  1.0
  Mg  Mg19  1  0.44  0.16  0.09  1.0
  Mg  Mg20  1  0.56  0.16  0.09  1.0
  Mg  Mg21  1  0.0  0.66  0.64  1.0
  Mg  Mg22  1  0.44  0.16  0.64  1.0
  Mg  Mg23  1  0.56  0.16  0.64  1.0
  B  B0  1  0.0  0.0  0.45  1.0
  B  B1  1  0.0  0.0  0.36  1.0
  B  B2  1  0.88  0.66  0.55  1.0
  B  B3  1  0.88  0.66  0.18  1.0
  B  B4  1  0.0  0.32  0.64  1.0
  B  B5  1  0.0  0.32  0.27  1.0

data_Mg3B
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.75
_cell_length_b   5.75
_cell_length_c   13.82
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg3B
_chemical_formula_sum   'Mg18 B6'
_cell_volume   396.15
_cell_formula_units_Z   6
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  0.66  0.09  1.0
  Mg  Mg1  1  0.0  0.66  0.64  1.0
  Mg  Mg2  1  0.0  0.9  0.45  1.0
  Mg  Mg3  1  0.24  0.45  0.36  1.0
  Mg  Mg4  1  0.32  0.83  0.18  1.0
  Mg  Mg5  1  0.32  0.83  0.73  1.0
  Mg  Mg6  1  0.36  0.53  0.45  1.0
  Mg  Mg7  1  0.43  0.83  0.18  1.0
  Mg  Mg8  1  0.43  0.83  0.73  1.0
  Mg  Mg9  1  0.44  0.16  0.09  1.0
  Mg  Mg10  1  0.44  0.16  0.64  1.0
  Mg  Mg11  1  0.51  0.45  0.36  1.0
  Mg  Mg12  1  0.56  0.16  0.09  1.0
  Mg  Mg13  1  0.56  0.16  0.64  1.0
  Mg  Mg14  1  0.64  0.53  0.45  1.0
  Mg  Mg15  1  0.88  0.09  0.36  1.0
  Mg  Mg16  1  0.88  0.33  0.18  1.0
  Mg  Mg17  1  0.88  0.33  0.73  1.0
  B  B18  1  0.0  0.0  0.36  1.0
  B  B19  1  0.0  0.0  0.45  1.0
  B  B20  1  0.0  0.32  0.27  1.0
  B  B21  1  0.0  0.32  0.64  1.0
  B  B22  1  0.88  0.66  0.18  1.0
  B  B23  1  0.88  0.66  0.55  1.0

Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg B B B B B B