The material described by Mg6BBi 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 two equivalent Mg(4), one B(1), and two equivalent Bi(1) atoms. In the second Mg site, Mg(2) is bonded in a distorted L-shaped geometry to one Mg(4), two equivalent B(1), and two equivalent Bi(1) atoms. In the third Mg site, Mg(3) is bonded in a 2-coordinate geometry to two equivalent B(1) and two equivalent Bi(1) atoms. In the fourth Mg site, Mg(4) is bonded in a 8-coordinate geometry to two equivalent Mg(2), four equivalent Mg(1), and two equivalent Bi(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. Bi(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 face and corner-sharing BiMg12 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mg6BiB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.745
_cell_length_b   6.745
_cell_length_c   3.885
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   98.761
_symmetry_Int_Tables_number   1
_cell_volume   174.655
_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  0.405  0.114  0.500  1.0
  Mg  Mg1  1  0.886  0.595  0.500  1.0
  Mg  Mg2  1  0.049  0.285  0.000  1.0
  Mg  Mg3  1  0.715  0.951  0.000  1.0
  Mg  Mg4  1  0.633  0.367  0.000  1.0
  Mg  Mg5  1  0.150  0.850  0.000  1.0
  Bi  Bi6  1  0.385  0.615  0.500  1.0
  B  B7  1  0.775  0.225  0.500  1.0
[/CIF]
.
The material described by Mg6BBi 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 two equivalent Mg(4), one B(1), and two equivalent Bi(1) atoms. In the second Mg site, Mg(2) is bonded in a distorted L-shaped geometry to one Mg(4), two equivalent B(1), and two equivalent Bi(1) atoms. In the third Mg site, Mg(3) is bonded in a 2-coordinate geometry to two equivalent B(1) and two equivalent Bi(1) atoms. In the fourth Mg site, Mg(4) is bonded in a 8-coordinate geometry to two equivalent Mg(2), four equivalent Mg(1), and two equivalent Bi(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. Bi(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 face and corner-sharing BiMg12 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mg6BiB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.745
_cell_length_b   6.745
_cell_length_c   3.885
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   98.761
_symmetry_Int_Tables_number   1
_cell_volume   174.655
_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  0.405  0.114  0.500  1.0
  Mg  Mg1  1  0.886  0.595  0.500  1.0
  Mg  Mg2  1  0.049  0.285  0.000  1.0
  Mg  Mg3  1  0.715  0.951  0.000  1.0
  Mg  Mg4  1  0.633  0.367  0.000  1.0
  Mg  Mg5  1  0.150  0.850  0.000  1.0
  Bi  Bi6  1  0.385  0.615  0.500  1.0
  B  B7  1  0.775  0.225  0.500  1.0
[/CIF]
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