The compound described by BaMg6Y crystallizes in the orthorhombic Amm2 space group. Ba(1) is bonded to two equivalent Mg(4), four equivalent Mg(1), four equivalent Mg(2), and two equivalent Y(1) atoms to form BaY2Mg10 cuboctahedra that share corners with four equivalent Y(1)Ba2Mg10 cuboctahedra, corners with six equivalent Ba(1)Y2Mg10 cuboctahedra, edges with two equivalent Y(1)Ba2Mg10 cuboctahedra, faces with two equivalent Ba(1)Y2Mg10 cuboctahedra, and faces with two equivalent Y(1)Ba2Mg10 cuboctahedra. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 10-coordinate geometry to two equivalent Ba(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), and two equivalent Y(1) atoms. In the second Mg site, Mg(2) is bonded in a 10-coordinate geometry to two equivalent Ba(1), one Mg(2), one Mg(4), two equivalent Mg(1), two equivalent Mg(3), and two equivalent Y(1) atoms. In the third Mg site, Mg(3) is bonded in a 10-coordinate geometry to four equivalent Mg(1), four equivalent Mg(2), and two equivalent Y(1) atoms. In the fourth Mg site, Mg(4) is bonded in a 8-coordinate geometry to two equivalent Ba(1), two equivalent Mg(2), and four equivalent Mg(1) atoms. Y(1) is bonded to two equivalent Ba(1), two equivalent Mg(3), four equivalent Mg(1), and four equivalent Mg(2) atoms to form YBa2Mg10 cuboctahedra that share corners with four equivalent Ba(1)Y2Mg10 cuboctahedra, corners with six equivalent Y(1)Ba2Mg10 cuboctahedra, edges with two equivalent Ba(1)Y2Mg10 cuboctahedra, faces with two equivalent Ba(1)Y2Mg10 cuboctahedra, and faces with two equivalent Y(1)Ba2Mg10 cuboctahedra. is represented by the CIF card [CIF]
data_BaYMg6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.425
_cell_length_b   6.858
_cell_length_c   6.858
_cell_angle_alpha   115.370
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   230.578
_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
  Ba  Ba0  1  0.500  0.659  0.341  1.0
  Mg  Mg1  1  0.500  0.665  0.835  1.0
  Mg  Mg2  1  0.500  0.165  0.335  1.0
  Mg  Mg3  1  1.000  0.849  0.689  1.0
  Mg  Mg4  1  1.000  0.311  0.151  1.0
  Mg  Mg5  1  0.000  0.341  0.659  1.0
  Mg  Mg6  1  0.000  0.853  0.147  1.0
  Y  Y7  1  0.500  0.157  0.843  1.0
[/CIF]
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The compound described by BaMg6Y crystallizes in the orthorhombic Amm2 space group. Ba(1) is bonded to two equivalent Mg(4), four equivalent Mg(1), four equivalent Mg(2), and two equivalent Y(1) atoms to form BaY2Mg10 cuboctahedra that share corners with four equivalent Y(1)Ba2Mg10 cuboctahedra, corners with six equivalent Ba(1)Y2Mg10 cuboctahedra, edges with two equivalent Y(1)Ba2Mg10 cuboctahedra, faces with two equivalent Ba(1)Y2Mg10 cuboctahedra, and faces with two equivalent Y(1)Ba2Mg10 cuboctahedra. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 10-coordinate geometry to two equivalent Ba(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), and two equivalent Y(1) atoms. In the second Mg site, Mg(2) is bonded in a 10-coordinate geometry to two equivalent Ba(1), one Mg(2), one Mg(4), two equivalent Mg(1), two equivalent Mg(3), and two equivalent Y(1) atoms. In the third Mg site, Mg(3) is bonded in a 10-coordinate geometry to four equivalent Mg(1), four equivalent Mg(2), and two equivalent Y(1) atoms. In the fourth Mg site, Mg(4) is bonded in a 8-coordinate geometry to two equivalent Ba(1), two equivalent Mg(2), and four equivalent Mg(1) atoms. Y(1) is bonded to two equivalent Ba(1), two equivalent Mg(3), four equivalent Mg(1), and four equivalent Mg(2) atoms to form YBa2Mg10 cuboctahedra that share corners with four equivalent Ba(1)Y2Mg10 cuboctahedra, corners with six equivalent Y(1)Ba2Mg10 cuboctahedra, edges with two equivalent Ba(1)Y2Mg10 cuboctahedra, faces with two equivalent Ba(1)Y2Mg10 cuboctahedra, and faces with two equivalent Y(1)Ba2Mg10 cuboctahedra. is represented by the CIF card [CIF]
data_BaYMg6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.425
_cell_length_b   6.858
_cell_length_c   6.858
_cell_angle_alpha   115.370
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   230.578
_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
  Ba  Ba0  1  0.500  0.659  0.341  1.0
  Mg  Mg1  1  0.500  0.665  0.835  1.0
  Mg  Mg2  1  0.500  0.165  0.335  1.0
  Mg  Mg3  1  1.000  0.849  0.689  1.0
  Mg  Mg4  1  1.000  0.311  0.151  1.0
  Mg  Mg5  1  0.000  0.341  0.659  1.0
  Mg  Mg6  1  0.000  0.853  0.147  1.0
  Y  Y7  1  0.500  0.157  0.843  1.0
[/CIF]
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