The structure described by MgB3 crystallizes in the tetragonal P4/mmm space group. Mg(1) is bonded in a 13-coordinate geometry to one Mg(1), four equivalent B(2), and eight equivalent B(1) atoms. There are two inequivalent B sites. In the first B site, B(1) is bonded in a 9-coordinate geometry to four equivalent Mg(1), two equivalent B(2), and three equivalent B(1) atoms. In the second B site, B(2) is bonded in a 4-coordinate geometry to four equivalent Mg(1) and four equivalent B(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgB3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.115
_cell_length_b   4.115
_cell_length_c   6.366
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   107.799
_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  0.500  0.500  0.723  1.0
  Mg  Mg1  1  0.500  0.500  0.277  1.0
  B  B2  1  0.000  0.301  0.000  1.0
  B  B3  1  0.000  0.699  0.000  1.0
  B  B4  1  0.699  0.000  0.000  1.0
  B  B5  1  0.301  0.000  0.000  1.0
  B  B6  1  0.000  0.000  0.810  1.0
  B  B7  1  0.000  0.000  0.190  1.0
[/CIF]
.
The structure described by MgB3 crystallizes in the tetragonal P4/mmm space group. Mg(1) is bonded in a 13-coordinate geometry to one Mg(1), four equivalent B(2), and eight equivalent B(1) atoms. There are two inequivalent B sites. In the first B site, B(1) is bonded in a 9-coordinate geometry to four equivalent Mg(1), two equivalent B(2), and three equivalent B(1) atoms. In the second B site, B(2) is bonded in a 4-coordinate geometry to four equivalent Mg(1) and four equivalent B(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgB3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.115
_cell_length_b   4.115
_cell_length_c   6.366
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   107.799
_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  0.500  0.500  0.723  1.0
  Mg  Mg1  1  0.500  0.500  0.277  1.0
  B  B2  1  0.000  0.301  0.000  1.0
  B  B3  1  0.000  0.699  0.000  1.0
  B  B4  1  0.699  0.000  0.000  1.0
  B  B5  1  0.301  0.000  0.000  1.0
  B  B6  1  0.000  0.000  0.810  1.0
  B  B7  1  0.000  0.000  0.190  1.0
[/CIF]
.