The material described by CsMg6Y crystallizes in the orthorhombic Amm2 space group. Cs(1) is bonded to two equivalent Mg(4), four equivalent Mg(1), four equivalent Mg(2), and two equivalent Y(1) atoms to form CsY2Mg10 cuboctahedra that share corners with four equivalent Y(1)Cs2Mg10 cuboctahedra, corners with six equivalent Cs(1)Y2Mg10 cuboctahedra, edges with two equivalent Y(1)Cs2Mg10 cuboctahedra, faces with two equivalent Cs(1)Y2Mg10 cuboctahedra, and faces with two equivalent Y(1)Cs2Mg10 cuboctahedra. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 10-coordinate geometry to two equivalent Cs(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 Cs(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 Cs(1), two equivalent Mg(2), and four equivalent Mg(1) atoms. Y(1) is bonded to two equivalent Cs(1), two equivalent Mg(3), four equivalent Mg(1), and four equivalent Mg(2) atoms to form YCs2Mg10 cuboctahedra that share corners with four equivalent Cs(1)Y2Mg10 cuboctahedra, corners with six equivalent Y(1)Cs2Mg10 cuboctahedra, edges with two equivalent Cs(1)Y2Mg10 cuboctahedra, faces with two equivalent Cs(1)Y2Mg10 cuboctahedra, and faces with two equivalent Y(1)Cs2Mg10 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_CsYMg6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.432
_cell_length_b   6.998
_cell_length_c   6.998
_cell_angle_alpha   116.611
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   237.836
_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
  Cs  Cs0  1  0.000  0.667  0.333  1.0
  Mg  Mg1  1  0.000  0.664  0.827  1.0
  Mg  Mg2  1  0.000  0.173  0.336  1.0
  Mg  Mg3  1  0.500  0.849  0.706  1.0
  Mg  Mg4  1  0.500  0.294  0.151  1.0
  Mg  Mg5  1  0.500  0.336  0.664  1.0
  Mg  Mg6  1  0.500  0.858  0.142  1.0
  Y  Y7  1  0.000  0.159  0.841  1.0
[/CIF]
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The material described by CsMg6Y crystallizes in the orthorhombic Amm2 space group. Cs(1) is bonded to two equivalent Mg(4), four equivalent Mg(1), four equivalent Mg(2), and two equivalent Y(1) atoms to form CsY2Mg10 cuboctahedra that share corners with four equivalent Y(1)Cs2Mg10 cuboctahedra, corners with six equivalent Cs(1)Y2Mg10 cuboctahedra, edges with two equivalent Y(1)Cs2Mg10 cuboctahedra, faces with two equivalent Cs(1)Y2Mg10 cuboctahedra, and faces with two equivalent Y(1)Cs2Mg10 cuboctahedra. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 10-coordinate geometry to two equivalent Cs(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 Cs(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 Cs(1), two equivalent Mg(2), and four equivalent Mg(1) atoms. Y(1) is bonded to two equivalent Cs(1), two equivalent Mg(3), four equivalent Mg(1), and four equivalent Mg(2) atoms to form YCs2Mg10 cuboctahedra that share corners with four equivalent Cs(1)Y2Mg10 cuboctahedra, corners with six equivalent Y(1)Cs2Mg10 cuboctahedra, edges with two equivalent Cs(1)Y2Mg10 cuboctahedra, faces with two equivalent Cs(1)Y2Mg10 cuboctahedra, and faces with two equivalent Y(1)Cs2Mg10 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_CsYMg6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.432
_cell_length_b   6.998
_cell_length_c   6.998
_cell_angle_alpha   116.611
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   237.836
_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
  Cs  Cs0  1  0.000  0.667  0.333  1.0
  Mg  Mg1  1  0.000  0.664  0.827  1.0
  Mg  Mg2  1  0.000  0.173  0.336  1.0
  Mg  Mg3  1  0.500  0.849  0.706  1.0
  Mg  Mg4  1  0.500  0.294  0.151  1.0
  Mg  Mg5  1  0.500  0.336  0.664  1.0
  Mg  Mg6  1  0.500  0.858  0.142  1.0
  Y  Y7  1  0.000  0.159  0.841  1.0
[/CIF]
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