The material described by Mg6BSb crystallizes in the orthorhombic Amm2 space group. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a distorted single-bond geometry to one B(1) and two equivalent Sb(1) atoms. In the second Mg site, Mg(2) is bonded in a distorted L-shaped geometry to two equivalent B(1) and two equivalent Sb(1) atoms. In the third Mg site, Mg(3) is bonded in a 4-coordinate geometry to two equivalent B(1) and two equivalent Sb(1) atoms. In the fourth Mg site, Mg(4) is bonded in a 2-coordinate geometry to two equivalent Sb(1) atoms. B(1) is bonded in a 8-coordinate geometry to two equivalent Mg(1), two equivalent Mg(3), and four equivalent Mg(2) atoms. Sb(1) is bonded to two equivalent Mg(3), two equivalent Mg(4), four equivalent Mg(1), and four equivalent Mg(2) atoms to form a mixture of distorted face and corner-sharing SbMg12 cuboctahedra. is represented by the CIF card [CIF]
data_Mg6BSb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.570
_cell_length_b   6.570
_cell_length_c   3.888
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   97.629
_symmetry_Int_Tables_number   1
_cell_volume   166.319
_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  0.404  0.111  0.500  1.0
  Mg  Mg1  1  0.889  0.596  0.500  1.0
  Mg  Mg2  1  0.056  0.290  0.000  1.0
  Mg  Mg3  1  0.710  0.944  0.000  1.0
  Mg  Mg4  1  0.622  0.378  0.000  1.0
  Mg  Mg5  1  0.154  0.846  0.000  1.0
  B  B6  1  0.780  0.220  0.500  1.0
  Sb  Sb7  1  0.384  0.616  0.500  1.0
[/CIF]
.
The material described by Mg6BSb crystallizes in the orthorhombic Amm2 space group. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a distorted single-bond geometry to one B(1) and two equivalent Sb(1) atoms. In the second Mg site, Mg(2) is bonded in a distorted L-shaped geometry to two equivalent B(1) and two equivalent Sb(1) atoms. In the third Mg site, Mg(3) is bonded in a 4-coordinate geometry to two equivalent B(1) and two equivalent Sb(1) atoms. In the fourth Mg site, Mg(4) is bonded in a 2-coordinate geometry to two equivalent Sb(1) atoms. B(1) is bonded in a 8-coordinate geometry to two equivalent Mg(1), two equivalent Mg(3), and four equivalent Mg(2) atoms. Sb(1) is bonded to two equivalent Mg(3), two equivalent Mg(4), four equivalent Mg(1), and four equivalent Mg(2) atoms to form a mixture of distorted face and corner-sharing SbMg12 cuboctahedra. is represented by the CIF card [CIF]
data_Mg6BSb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.570
_cell_length_b   6.570
_cell_length_c   3.888
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   97.629
_symmetry_Int_Tables_number   1
_cell_volume   166.319
_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  0.404  0.111  0.500  1.0
  Mg  Mg1  1  0.889  0.596  0.500  1.0
  Mg  Mg2  1  0.056  0.290  0.000  1.0
  Mg  Mg3  1  0.710  0.944  0.000  1.0
  Mg  Mg4  1  0.622  0.378  0.000  1.0
  Mg  Mg5  1  0.154  0.846  0.000  1.0
  B  B6  1  0.780  0.220  0.500  1.0
  Sb  Sb7  1  0.384  0.616  0.500  1.0
[/CIF]
.