The material structure described by MgBe2B crystallizes in the cubic F-43m space group. Mg(1) is bonded in a distorted body-centered cubic geometry to four equivalent Be(1) and four equivalent B(1) atoms. There are two inequivalent Be sites. In the first Be site, Be(1) is bonded in a body-centered cubic geometry to four equivalent Mg(1) and four equivalent Be(2) atoms. In the second Be site, Be(2) is bonded to four equivalent Be(1) and four equivalent B(1) atoms to form distorted edge-sharing BeBe4B4 tetrahedra. B(1) is bonded in a body-centered cubic geometry to four equivalent Mg(1) and four equivalent Be(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgBe2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.858
_cell_length_b   3.858
_cell_length_c   3.858
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   40.597
_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  0.750  0.750  0.750  1.0
  Be  Be1  1  0.000  0.000  0.000  1.0
  Be  Be2  1  0.250  0.250  0.250  1.0
  B  B3  1  0.500  0.500  0.500  1.0
[/CIF]
.
The material structure described by MgBe2B crystallizes in the cubic F-43m space group. Mg(1) is bonded in a distorted body-centered cubic geometry to four equivalent Be(1) and four equivalent B(1) atoms. There are two inequivalent Be sites. In the first Be site, Be(1) is bonded in a body-centered cubic geometry to four equivalent Mg(1) and four equivalent Be(2) atoms. In the second Be site, Be(2) is bonded to four equivalent Be(1) and four equivalent B(1) atoms to form distorted edge-sharing BeBe4B4 tetrahedra. B(1) is bonded in a body-centered cubic geometry to four equivalent Mg(1) and four equivalent Be(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgBe2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.858
_cell_length_b   3.858
_cell_length_c   3.858
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   40.597
_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  0.750  0.750  0.750  1.0
  Be  Be1  1  0.000  0.000  0.000  1.0
  Be  Be2  1  0.250  0.250  0.250  1.0
  B  B3  1  0.500  0.500  0.500  1.0
[/CIF]
.