The crystal structure described by Mg6YB crystallizes in the orthorhombic Amm2 space group. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 12-coordinate geometry to two equivalent Mg(2) atoms. In the second Mg site, Mg(2) is bonded to two equivalent Mg(4), four equivalent Mg(1), four equivalent Mg(3), and two equivalent Y(1) atoms to form a mixture of distorted face and corner-sharing MgY2Mg10 cuboctahedra. In the third Mg site, Mg(3) is bonded in a 11-coordinate geometry to two equivalent Mg(2) atoms. In the fourth Mg site, Mg(4) is bonded in a 10-coordinate geometry to two equivalent Mg(2) atoms. Y(1) is bonded in a distorted bent 120 degrees geometry to two equivalent Mg(2) and two equivalent B(1) atoms. B(1) is bonded in a bent 120 degrees geometry to two equivalent Y(1) atoms. is represented by the CIF file [CIF]
data_YMg6B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.750
_cell_length_b   6.325
_cell_length_c   6.556
_cell_angle_alpha   118.838
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   172.553
_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  0.691  0.381  1.0
  Mg  Mg1  1  1.000  0.819  0.151  1.0
  Mg  Mg2  1  0.000  0.333  0.151  1.0
  Mg  Mg3  1  0.000  0.335  0.670  1.0
  Mg  Mg4  1  0.500  0.668  0.843  1.0
  Mg  Mg5  1  0.500  0.176  0.843  1.0
  Mg  Mg6  1  0.500  0.173  0.347  1.0
  Y  Y7  1  0.000  0.806  0.613  1.0
[/CIF]
.
The crystal structure described by Mg6YB crystallizes in the orthorhombic Amm2 space group. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 12-coordinate geometry to two equivalent Mg(2) atoms. In the second Mg site, Mg(2) is bonded to two equivalent Mg(4), four equivalent Mg(1), four equivalent Mg(3), and two equivalent Y(1) atoms to form a mixture of distorted face and corner-sharing MgY2Mg10 cuboctahedra. In the third Mg site, Mg(3) is bonded in a 11-coordinate geometry to two equivalent Mg(2) atoms. In the fourth Mg site, Mg(4) is bonded in a 10-coordinate geometry to two equivalent Mg(2) atoms. Y(1) is bonded in a distorted bent 120 degrees geometry to two equivalent Mg(2) and two equivalent B(1) atoms. B(1) is bonded in a bent 120 degrees geometry to two equivalent Y(1) atoms. is represented by the CIF file [CIF]
data_YMg6B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.750
_cell_length_b   6.325
_cell_length_c   6.556
_cell_angle_alpha   118.838
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   172.553
_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  0.691  0.381  1.0
  Mg  Mg1  1  1.000  0.819  0.151  1.0
  Mg  Mg2  1  0.000  0.333  0.151  1.0
  Mg  Mg3  1  0.000  0.335  0.670  1.0
  Mg  Mg4  1  0.500  0.668  0.843  1.0
  Mg  Mg5  1  0.500  0.176  0.843  1.0
  Mg  Mg6  1  0.500  0.173  0.347  1.0
  Y  Y7  1  0.000  0.806  0.613  1.0
[/CIF]
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