data_MgB5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.31
_cell_length_b   4.31
_cell_length_c   2.89
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgB5
_chemical_formula_sum   'Mg1 B5'
_cell_volume   46.45
_cell_formula_units_Z   1
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  Mg5  1  0.0  0.0  0.0  1.0
  B  B0  1  0.92  0.87  0.44  1.0
  B  B1  1  0.16  0.0  0.44  1.0
  B  B2  1  0.08  0.87  0.44  1.0
  B  B3  1  0.0  0.49  0.0  1.0
  B  B4  1  0.16  0.24  0.0  1.0

data_MgB5
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.89
_cell_length_b   4.31
_cell_length_c   4.31
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgB5
_chemical_formula_sum   'Mg1 B5'
_cell_volume   46.45
_cell_formula_units_Z   1
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  0.0  0.0  1.0
  B  B1  1  -0.0  -0.0  0.49  1.0
  B  B2  1  -0.0  0.16  0.24  1.0
  B  B3  1  0.44  0.08  0.87  1.0
  B  B4  1  0.44  0.16  0.0  1.0
  B  B5  1  0.44  0.92  0.87  1.0

Mg B B B B B