The material structure described by LiMg6B crystallizes in the orthorhombic Amm2 space group. Li(1) is bonded in a distorted q6 geometry to two equivalent Mg(3), four equivalent Mg(1), and four equivalent Mg(2) atoms. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 12-coordinate geometry to two equivalent Li(1), two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), and two equivalent B(1) atoms. In the second Mg site, Mg(2) is bonded in a 4-coordinate geometry to two equivalent Li(1), two equivalent Mg(1), two equivalent Mg(3), and two equivalent B(1) atoms. In the third Mg site, Mg(3) is bonded to two equivalent Li(1), two equivalent Mg(4), four equivalent Mg(1), and four equivalent Mg(2) atoms to form a mixture of distorted corner and face-sharing MgLi2Mg10 cuboctahedra. In the fourth Mg site, Mg(4) is bonded in a 2-coordinate geometry to two equivalent Mg(3), four equivalent Mg(1), and two equivalent B(1) atoms. B(1) is bonded in a 6-coordinate geometry to two equivalent Mg(4), four equivalent Mg(1), and four equivalent Mg(2) atoms. is represented by the CIF file [CIF]
data_LiMg6B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.704
_cell_length_b   6.159
_cell_length_c   6.159
_cell_angle_alpha   119.337
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   155.566
_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
  B  B0  1  0.500  0.666  0.334  1.0
  Li  Li1  1  0.500  0.167  0.833  1.0
  Mg  Mg2  1  0.500  0.167  0.337  1.0
  Mg  Mg3  1  0.500  0.663  0.833  1.0
  Mg  Mg4  1  0.000  0.350  0.170  1.0
  Mg  Mg5  1  1.000  0.830  0.650  1.0
  Mg  Mg6  1  0.000  0.331  0.669  1.0
  Mg  Mg7  1  0.000  0.825  0.175  1.0
[/CIF]
.
The material structure described by LiMg6B crystallizes in the orthorhombic Amm2 space group. Li(1) is bonded in a distorted q6 geometry to two equivalent Mg(3), four equivalent Mg(1), and four equivalent Mg(2) atoms. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 12-coordinate geometry to two equivalent Li(1), two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), and two equivalent B(1) atoms. In the second Mg site, Mg(2) is bonded in a 4-coordinate geometry to two equivalent Li(1), two equivalent Mg(1), two equivalent Mg(3), and two equivalent B(1) atoms. In the third Mg site, Mg(3) is bonded to two equivalent Li(1), two equivalent Mg(4), four equivalent Mg(1), and four equivalent Mg(2) atoms to form a mixture of distorted corner and face-sharing MgLi2Mg10 cuboctahedra. In the fourth Mg site, Mg(4) is bonded in a 2-coordinate geometry to two equivalent Mg(3), four equivalent Mg(1), and two equivalent B(1) atoms. B(1) is bonded in a 6-coordinate geometry to two equivalent Mg(4), four equivalent Mg(1), and four equivalent Mg(2) atoms. is represented by the CIF file [CIF]
data_LiMg6B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.704
_cell_length_b   6.159
_cell_length_c   6.159
_cell_angle_alpha   119.337
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   155.566
_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
  B  B0  1  0.500  0.666  0.334  1.0
  Li  Li1  1  0.500  0.167  0.833  1.0
  Mg  Mg2  1  0.500  0.167  0.337  1.0
  Mg  Mg3  1  0.500  0.663  0.833  1.0
  Mg  Mg4  1  0.000  0.350  0.170  1.0
  Mg  Mg5  1  1.000  0.830  0.650  1.0
  Mg  Mg6  1  0.000  0.331  0.669  1.0
  Mg  Mg7  1  0.000  0.825  0.175  1.0
[/CIF]
.