data_MgB3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.08
_cell_length_b   4.08
_cell_length_c   5.27
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   137.48
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgB3
_chemical_formula_sum   'Mg1 B3'
_cell_volume   59.2
_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  Mg3  1  0.0  0.0  0.64  1.0
  B  B0  1  0.48  0.0  0.79  1.0
  B  B1  1  0.0  0.0  0.0  1.0
  B  B2  1  0.48  0.0  0.48  1.0

data_MgB3
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.96
_cell_length_b   4.08
_cell_length_c   5.27
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   111.26
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgB3
_chemical_formula_sum   'Mg1 B3'
_cell_volume   59.2
_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  0.64  1.0
  B  B1  1  0.0  0.0  0.0  1.0
  B  B2  1  0.0  0.48  0.48  1.0
  B  B3  1  0.0  0.48  0.79  1.0

Mg B B B