data_Mg5B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.87
_cell_length_b   7.63
_cell_length_c   7.63
_cell_angle_alpha   24.36
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg5B
_chemical_formula_sum   'Mg5 B1'
_cell_volume   116.94
_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  Mg1  1  0.0  0.0  0.57  1.0
  Mg  Mg2  1  0.0  0.0  0.61  1.0
  Mg  Mg3  1  0.44  0.0  0.06  1.0
  Mg  Mg4  1  0.44  0.0  0.27  1.0
  Mg  Mg5  1  0.44  0.0  0.19  1.0
  B  B0  1  0.0  0.0  0.07  1.0

data_Mg5B
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.22
_cell_length_b   4.87
_cell_length_c   7.63
_cell_angle_alpha   90.0
_cell_angle_beta   102.18
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg5B
_chemical_formula_sum   'Mg5 B1'
_cell_volume   116.94
_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  0.39  0.0  0.39  1.0
  Mg  Mg1  1  0.43  0.0  0.43  1.0
  Mg  Mg2  1  0.73  0.44  0.73  1.0
  Mg  Mg3  1  0.81  0.44  0.81  1.0
  Mg  Mg4  1  0.94  0.44  0.94  1.0
  B  B5  1  0.93  0.0  0.93  1.0

Mg Mg Mg Mg Mg B
Mg Mg Mg Mg Mg B 0 1 o o o 2 4 o o o 2 5 o o o 3 4 o o o 3 5 o o o 4 5 o o o 