The crystal structure described by Mg6YSi 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 Y(1), and one Si(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 Y(1), and two equivalent Si(1) atoms. In the third Mg site, Mg(3) is bonded to two equivalent Mg(4), four equivalent Mg(1), four equivalent Mg(2), and two equivalent Y(1) atoms to form distorted MgY2Mg10 cuboctahedra that share corners with six equivalent Mg(3)Y2Mg10 cuboctahedra, edges with four equivalent Y(1)Mg10Si2 cuboctahedra, faces with two equivalent Mg(3)Y2Mg10 cuboctahedra, and faces with two equivalent Y(1)Mg10Si2 cuboctahedra. In the fourth Mg site, Mg(4) is bonded in a 12-coordinate geometry to two equivalent Mg(3), four equivalent Mg(1), four equivalent Mg(2), and two equivalent Si(1) atoms. Y(1) is bonded to two equivalent Mg(3), four equivalent Mg(1), four equivalent Mg(2), and two equivalent Si(1) atoms to form distorted YMg10Si2 cuboctahedra that share corners with six equivalent Y(1)Mg10Si2 cuboctahedra, edges with four equivalent Mg(3)Y2Mg10 cuboctahedra, faces with two equivalent Mg(3)Y2Mg10 cuboctahedra, and faces with two equivalent Y(1)Mg10Si2 cuboctahedra. Si(1) is bonded in a 10-coordinate geometry to two equivalent Mg(1), two equivalent Mg(4), four equivalent Mg(2), and two equivalent Y(1) atoms. is represented by the CIF card [CIF]
data_YMg6Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.083
_cell_length_b   6.063
_cell_length_c   6.581
_cell_angle_alpha   117.429
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   179.997
_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  0.500  0.674  0.849  1.0
  Mg  Mg1  1  0.500  0.175  0.849  1.0
  Mg  Mg2  1  1.000  0.824  0.154  1.0
  Mg  Mg3  1  1.000  0.330  0.154  1.0
  Mg  Mg4  1  0.000  0.339  0.677  1.0
  Mg  Mg5  1  0.000  0.820  0.640  1.0
  Si  Si6  1  0.500  0.661  0.321  1.0
  Y  Y7  1  0.500  0.177  0.355  1.0
[/CIF]
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The crystal structure described by Mg6YSi 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 Y(1), and one Si(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 Y(1), and two equivalent Si(1) atoms. In the third Mg site, Mg(3) is bonded to two equivalent Mg(4), four equivalent Mg(1), four equivalent Mg(2), and two equivalent Y(1) atoms to form distorted MgY2Mg10 cuboctahedra that share corners with six equivalent Mg(3)Y2Mg10 cuboctahedra, edges with four equivalent Y(1)Mg10Si2 cuboctahedra, faces with two equivalent Mg(3)Y2Mg10 cuboctahedra, and faces with two equivalent Y(1)Mg10Si2 cuboctahedra. In the fourth Mg site, Mg(4) is bonded in a 12-coordinate geometry to two equivalent Mg(3), four equivalent Mg(1), four equivalent Mg(2), and two equivalent Si(1) atoms. Y(1) is bonded to two equivalent Mg(3), four equivalent Mg(1), four equivalent Mg(2), and two equivalent Si(1) atoms to form distorted YMg10Si2 cuboctahedra that share corners with six equivalent Y(1)Mg10Si2 cuboctahedra, edges with four equivalent Mg(3)Y2Mg10 cuboctahedra, faces with two equivalent Mg(3)Y2Mg10 cuboctahedra, and faces with two equivalent Y(1)Mg10Si2 cuboctahedra. Si(1) is bonded in a 10-coordinate geometry to two equivalent Mg(1), two equivalent Mg(4), four equivalent Mg(2), and two equivalent Y(1) atoms. is represented by the CIF card [CIF]
data_YMg6Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.083
_cell_length_b   6.063
_cell_length_c   6.581
_cell_angle_alpha   117.429
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   179.997
_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  0.500  0.674  0.849  1.0
  Mg  Mg1  1  0.500  0.175  0.849  1.0
  Mg  Mg2  1  1.000  0.824  0.154  1.0
  Mg  Mg3  1  1.000  0.330  0.154  1.0
  Mg  Mg4  1  0.000  0.339  0.677  1.0
  Mg  Mg5  1  0.000  0.820  0.640  1.0
  Si  Si6  1  0.500  0.661  0.321  1.0
  Y  Y7  1  0.500  0.177  0.355  1.0
[/CIF]
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