data_Mg3B2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.82
_cell_length_b   5.82
_cell_length_c   5.82
_cell_angle_alpha   71.38
_cell_angle_beta   71.38
_cell_angle_gamma   71.38
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg3B2
_chemical_formula_sum   'Mg6 B4'
_cell_volume   171.8
_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  Mg4  1  0.08  0.04  0.38  1.0
  Mg  Mg5  1  0.76  0.05  0.38  1.0
  Mg  Mg6  1  0.16  0.91  0.38  1.0
  Mg  Mg7  1  0.84  0.09  0.53  1.0
  Mg  Mg8  1  0.24  0.95  0.53  1.0
  Mg  Mg9  1  0.92  0.96  0.53  1.0
  B  B0  1  0.0  0.0  0.64  1.0
  B  B1  1  0.0  0.0  0.71  1.0
  B  B2  1  0.0  0.0  0.19  1.0
  B  B3  1  0.0  0.0  0.26  1.0

data_Mg3B2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   5.82
_cell_length_b   5.82
_cell_length_c   5.82
_cell_angle_alpha   71.38
_cell_angle_beta   71.38
_cell_angle_gamma   71.38
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Mg3B2
_chemical_formula_sum   'Mg6 B4'
_cell_volume   171.8
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.04  0.08  0.42  1.0
  Mg  Mg1  2  0.05  0.76  0.42  1.0
  Mg  Mg2  2  0.09  0.84  0.58  1.0
  B  B3  2  0.0  0.0  0.24  1.0
  B  B4  2  0.0  0.0  0.31  1.0

Mg Mg Mg Mg Mg Mg B B B B
Mg Mg Mg Mg Mg Mg B B B B 0 2 o - o 0 4 o - o 1 9 + o o 1 8 + o o 1 5 o - o 1 3 o o o 2 4 o o o 3 5 o - o 4 7 o + o 4 6 o + o 6 7 o o o 8 9 o o o 