The structure described by Mg6HfB crystallizes in the orthorhombic Amm2 space group. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 11-coordinate geometry to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), two equivalent Hf(1), and one B(1) atom. In the second Mg site, Mg(2) is bonded in a 12-coordinate geometry to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), two equivalent Hf(1), and two equivalent B(1) atoms. In the third Mg site, Mg(3) is bonded in a 10-coordinate geometry to two equivalent Mg(4), four equivalent Mg(1), four equivalent Mg(2), and two equivalent B(1) atoms. In the fourth Mg site, Mg(4) is bonded to two equivalent Mg(3), four equivalent Mg(1), four equivalent Mg(2), and two equivalent Hf(1) atoms to form a mixture of distorted face and corner-sharing MgHf2Mg10 cuboctahedra. Hf(1) is bonded in a 2-coordinate geometry to two equivalent Mg(4), four equivalent Mg(1), four equivalent Mg(2), and two equivalent B(1) atoms. B(1) is bonded in a 10-coordinate geometry to two equivalent Mg(1), two equivalent Mg(3), four equivalent Mg(2), and two equivalent Hf(1) atoms. is represented by the CIF card [CIF]
data_HfMg6B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.801
_cell_length_b   5.644
_cell_length_c   6.387
_cell_angle_alpha   116.223
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   155.248
_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  0.154  0.308  1.0
  Hf  Hf1  1  0.500  0.683  0.366  1.0
  Mg  Mg2  1  0.500  0.683  0.867  1.0
  Mg  Mg3  1  0.500  0.184  0.867  1.0
  Mg  Mg4  1  1.000  0.828  0.156  1.0
  Mg  Mg5  1  1.000  0.328  0.156  1.0
  Mg  Mg6  1  0.000  0.303  0.606  1.0
  Mg  Mg7  1  0.000  0.836  0.673  1.0
[/CIF]
.
The structure described by Mg6HfB crystallizes in the orthorhombic Amm2 space group. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 11-coordinate geometry to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), two equivalent Hf(1), and one B(1) atom. In the second Mg site, Mg(2) is bonded in a 12-coordinate geometry to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), two equivalent Hf(1), and two equivalent B(1) atoms. In the third Mg site, Mg(3) is bonded in a 10-coordinate geometry to two equivalent Mg(4), four equivalent Mg(1), four equivalent Mg(2), and two equivalent B(1) atoms. In the fourth Mg site, Mg(4) is bonded to two equivalent Mg(3), four equivalent Mg(1), four equivalent Mg(2), and two equivalent Hf(1) atoms to form a mixture of distorted face and corner-sharing MgHf2Mg10 cuboctahedra. Hf(1) is bonded in a 2-coordinate geometry to two equivalent Mg(4), four equivalent Mg(1), four equivalent Mg(2), and two equivalent B(1) atoms. B(1) is bonded in a 10-coordinate geometry to two equivalent Mg(1), two equivalent Mg(3), four equivalent Mg(2), and two equivalent Hf(1) atoms. is represented by the CIF card [CIF]
data_HfMg6B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.801
_cell_length_b   5.644
_cell_length_c   6.387
_cell_angle_alpha   116.223
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   155.248
_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  0.154  0.308  1.0
  Hf  Hf1  1  0.500  0.683  0.366  1.0
  Mg  Mg2  1  0.500  0.683  0.867  1.0
  Mg  Mg3  1  0.500  0.184  0.867  1.0
  Mg  Mg4  1  1.000  0.828  0.156  1.0
  Mg  Mg5  1  1.000  0.328  0.156  1.0
  Mg  Mg6  1  0.000  0.303  0.606  1.0
  Mg  Mg7  1  0.000  0.836  0.673  1.0
[/CIF]
.