data_Mg2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.93
_cell_length_b   4.93
_cell_length_c   4.93
_cell_angle_alpha   106.41
_cell_angle_beta   106.41
_cell_angle_gamma   115.78
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2B
_chemical_formula_sum   'Mg4 B2'
_cell_volume   91.13
_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  Mg2  1  0.08  0.87  0.0  1.0
  Mg  Mg3  1  0.87  0.08  0.62  1.0
  Mg  Mg4  1  0.03  0.08  0.0  1.0
  Mg  Mg5  1  0.92  0.87  0.62  1.0
  B  B0  1  0.0  0.0  0.93  1.0
  B  B1  1  0.0  0.0  0.31  1.0

data_Mg2B
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.93
_cell_length_b   4.93
_cell_length_c   4.93
_cell_angle_alpha   106.41
_cell_angle_beta   106.41
_cell_angle_gamma   115.78
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2B
_chemical_formula_sum   'Mg4 B2'
_cell_volume   91.13
_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  0.69  0.74  0.62  1.0
  Mg  Mg1  1  0.74  0.54  0.62  1.0
  Mg  Mg2  1  0.92  0.13  0.0  1.0
  Mg  Mg3  1  0.97  0.92  0.0  1.0
  B  B4  1  0.31  0.31  0.31  1.0
  B  B5  1  0.93  0.93  0.93  1.0

Mg Mg Mg Mg B B