data_Mg4B5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.07
_cell_length_b   7.07
_cell_length_c   5.03
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg4B5
_chemical_formula_sum   'Mg8 B10'
_cell_volume   217.67
_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  Mg10  1  0.0  0.0  0.51  1.0
  Mg  Mg11  1  0.0  0.0  0.0  1.0
  Mg  Mg12  1  0.32  0.28  0.77  1.0
  Mg  Mg13  1  0.43  0.0  0.77  1.0
  Mg  Mg14  1  0.78  0.84  0.77  1.0
  Mg  Mg15  1  0.22  0.84  0.26  1.0
  Mg  Mg16  1  0.64  0.0  0.26  1.0
  Mg  Mg17  1  0.68  0.28  0.26  1.0
  B  B0  1  0.46  0.27  0.77  1.0
  B  B1  1  0.14  0.0  0.77  1.0
  B  B2  1  0.93  0.86  0.77  1.0
  B  B3  1  0.07  0.86  0.26  1.0
  B  B4  1  0.93  0.0  0.26  1.0
  B  B5  1  0.54  0.27  0.26  1.0
  B  B6  1  0.0  0.08  0.51  1.0
  B  B7  1  0.53  0.04  0.0  1.0
  B  B8  1  0.53  0.04  0.51  1.0
  B  B9  1  0.0  0.08  0.0  1.0

data_Mg4B5
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.03
_cell_length_b   7.07
_cell_length_c   7.07
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg4B5
_chemical_formula_sum   'Mg8 B10'
_cell_volume   217.67
_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  Mg0  1  0.0  0.0  0.0  1.0
  Mg  Mg1  1  0.26  0.22  0.84  1.0
  Mg  Mg2  1  0.26  0.64  0.0  1.0
  Mg  Mg3  1  0.26  0.68  0.28  1.0
  Mg  Mg4  1  0.51  0.0  0.0  1.0
  Mg  Mg5  1  0.77  0.32  0.28  1.0
  Mg  Mg6  1  0.77  0.43  0.0  1.0
  Mg  Mg7  1  0.77  0.78  0.84  1.0
  B  B8  1  -0.0  0.53  0.04  1.0
  B  B9  1  0.0  -0.0  0.08  1.0
  B  B10  1  0.26  0.07  0.86  1.0
  B  B11  1  0.26  0.54  0.27  1.0
  B  B12  1  0.26  0.93  0.0  1.0
  B  B13  1  0.51  -0.0  0.08  1.0
  B  B14  1  0.51  0.53  0.04  1.0
  B  B15  1  0.77  0.14  0.0  1.0
  B  B16  1  0.77  0.46  0.27  1.0
  B  B17  1  0.77  0.93  0.86  1.0

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