The compound described by CaMg6Y is beta Cu3Ti-derived structured and crystallizes in the tetragonal P4/mmm space group. Ca(1) is bonded to four equivalent Mg(1) and eight Mg(2,2,2) atoms to form CaMg12 cuboctahedra that share corners with four equivalent Ca(1)Mg12 cuboctahedra; corners with eight equivalent Y(1)Mg12 cuboctahedra; edges with eight equivalent Mg(1)Ca2Y2Mg8 cuboctahedra; edges with sixteen Mg(2,2,2)Ca2Y2Mg8 cuboctahedra; faces with two equivalent Ca(1)Mg12 cuboctahedra; faces with four equivalent Mg(1)Ca2Y2Mg8 cuboctahedra; faces with four equivalent Y(1)Mg12 cuboctahedra; and faces with eight Mg(2,2,2)Ca2Y2Mg8 cuboctahedra. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent Ca(1); eight Mg(2,2,2); and two equivalent Y(1) atoms to form MgCa2Y2Mg8 cuboctahedra that share corners with twelve equivalent Mg(1)Ca2Y2Mg8 cuboctahedra; edges with four equivalent Ca(1)Mg12 cuboctahedra; edges with four equivalent Y(1)Mg12 cuboctahedra; edges with sixteen Mg(2,2,2)Ca2Y2Mg8 cuboctahedra; faces with two equivalent Ca(1)Mg12 cuboctahedra; faces with two equivalent Y(1)Mg12 cuboctahedra; faces with six equivalent Mg(1)Ca2Y2Mg8 cuboctahedra; and faces with eight Mg(2,2,2)Ca2Y2Mg8 cuboctahedra. In the second Mg site, Mg(2) is bonded to two equivalent Ca(1); four equivalent Mg(1); four Mg(2,2); and two equivalent Y(1) atoms to form distorted MgCa2Y2Mg8 cuboctahedra that share corners with twelve Mg(2,2)Ca2Y2Mg8 cuboctahedra; edges with four equivalent Ca(1)Mg12 cuboctahedra; edges with four equivalent Y(1)Mg12 cuboctahedra; edges with eight equivalent Mg(1)Ca2Y2Mg8 cuboctahedra; edges with eight Mg(2,2)Ca2Y2Mg8 cuboctahedra; faces with two equivalent Ca(1)Mg12 cuboctahedra; faces with two equivalent Y(1)Mg12 cuboctahedra; faces with four equivalent Mg(1)Ca2Y2Mg8 cuboctahedra; and faces with ten Mg(2,2,2)Ca2Y2Mg8 cuboctahedra. In the third Mg site, Mg(2) is bonded to two equivalent Ca(1); four equivalent Mg(1); four Mg(2,2); and two equivalent Y(1) atoms to form distorted MgCa2Y2Mg8 cuboctahedra that share corners with twelve Mg(2,2)Ca2Y2Mg8 cuboctahedra; edges with four equivalent Ca(1)Mg12 cuboctahedra; edges with four equivalent Y(1)Mg12 cuboctahedra; edges with eight equivalent Mg(1)Ca2Y2Mg8 cuboctahedra; edges with eight Mg(2,2)Ca2Y2Mg8 cuboctahedra; faces with two equivalent Ca(1)Mg12 cuboctahedra; faces with two equivalent Y(1)Mg12 cuboctahedra; faces with four equivalent Mg(1)Ca2Y2Mg8 cuboctahedra; and faces with ten Mg(2,2,2)Ca2Y2Mg8 cuboctahedra. In the fourth Mg site, Mg(2) is bonded to two equivalent Ca(1); four equivalent Mg(1); four Mg(2,2); and two equivalent Y(1) atoms to form distorted MgCa2Y2Mg8 cuboctahedra that share corners with twelve Mg(2,2)Ca2Y2Mg8 cuboctahedra; edges with four equivalent Ca(1)Mg12 cuboctahedra; edges with four equivalent Y(1)Mg12 cuboctahedra; edges with eight equivalent Mg(1)Ca2Y2Mg8 cuboctahedra; edges with eight Mg(2,2)Ca2Y2Mg8 cuboctahedra; faces with two equivalent Ca(1)Mg12 cuboctahedra; faces with two equivalent Y(1)Mg12 cuboctahedra; faces with four equivalent Mg(1)Ca2Y2Mg8 cuboctahedra; and faces with ten Mg(2,2,2)Ca2Y2Mg8 cuboctahedra. Y(1) is bonded to four equivalent Mg(1) and eight Mg(2,2,2) atoms to form YMg12 cuboctahedra that share corners with four equivalent Y(1)Mg12 cuboctahedra; corners with eight equivalent Ca(1)Mg12 cuboctahedra; edges with eight equivalent Mg(1)Ca2Y2Mg8 cuboctahedra; edges with sixteen Mg(2,2,2)Ca2Y2Mg8 cuboctahedra; faces with two equivalent Y(1)Mg12 cuboctahedra; faces with four equivalent Ca(1)Mg12 cuboctahedra; faces with four equivalent Mg(1)Ca2Y2Mg8 cuboctahedra; and faces with eight Mg(2,2,2)Ca2Y2Mg8 cuboctahedra. is represented by the CIF card [CIF]
data_CaYMg6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.740
_cell_length_b   6.740
_cell_length_c   4.630
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   210.353
_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
  Ca  Ca0  1  0.500  0.500  0.500  1.0
  Y  Y1  1  0.000  0.000  0.500  1.0
  Mg  Mg2  1  0.500  0.000  0.500  1.0
  Mg  Mg3  1  0.000  0.500  0.500  1.0
  Mg  Mg4  1  0.244  0.756  0.000  1.0
  Mg  Mg5  1  0.756  0.244  0.000  1.0
  Mg  Mg6  1  0.244  0.244  0.000  1.0
  Mg  Mg7  1  0.756  0.756  0.000  1.0
[/CIF]
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The compound described by CaMg6Y is beta Cu3Ti-derived structured and crystallizes in the tetragonal P4/mmm space group. Ca(1) is bonded to four equivalent Mg(1) and eight Mg(2,2,2) atoms to form CaMg12 cuboctahedra that share corners with four equivalent Ca(1)Mg12 cuboctahedra; corners with eight equivalent Y(1)Mg12 cuboctahedra; edges with eight equivalent Mg(1)Ca2Y2Mg8 cuboctahedra; edges with sixteen Mg(2,2,2)Ca2Y2Mg8 cuboctahedra; faces with two equivalent Ca(1)Mg12 cuboctahedra; faces with four equivalent Mg(1)Ca2Y2Mg8 cuboctahedra; faces with four equivalent Y(1)Mg12 cuboctahedra; and faces with eight Mg(2,2,2)Ca2Y2Mg8 cuboctahedra. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent Ca(1); eight Mg(2,2,2); and two equivalent Y(1) atoms to form MgCa2Y2Mg8 cuboctahedra that share corners with twelve equivalent Mg(1)Ca2Y2Mg8 cuboctahedra; edges with four equivalent Ca(1)Mg12 cuboctahedra; edges with four equivalent Y(1)Mg12 cuboctahedra; edges with sixteen Mg(2,2,2)Ca2Y2Mg8 cuboctahedra; faces with two equivalent Ca(1)Mg12 cuboctahedra; faces with two equivalent Y(1)Mg12 cuboctahedra; faces with six equivalent Mg(1)Ca2Y2Mg8 cuboctahedra; and faces with eight Mg(2,2,2)Ca2Y2Mg8 cuboctahedra. In the second Mg site, Mg(2) is bonded to two equivalent Ca(1); four equivalent Mg(1); four Mg(2,2); and two equivalent Y(1) atoms to form distorted MgCa2Y2Mg8 cuboctahedra that share corners with twelve Mg(2,2)Ca2Y2Mg8 cuboctahedra; edges with four equivalent Ca(1)Mg12 cuboctahedra; edges with four equivalent Y(1)Mg12 cuboctahedra; edges with eight equivalent Mg(1)Ca2Y2Mg8 cuboctahedra; edges with eight Mg(2,2)Ca2Y2Mg8 cuboctahedra; faces with two equivalent Ca(1)Mg12 cuboctahedra; faces with two equivalent Y(1)Mg12 cuboctahedra; faces with four equivalent Mg(1)Ca2Y2Mg8 cuboctahedra; and faces with ten Mg(2,2,2)Ca2Y2Mg8 cuboctahedra. In the third Mg site, Mg(2) is bonded to two equivalent Ca(1); four equivalent Mg(1); four Mg(2,2); and two equivalent Y(1) atoms to form distorted MgCa2Y2Mg8 cuboctahedra that share corners with twelve Mg(2,2)Ca2Y2Mg8 cuboctahedra; edges with four equivalent Ca(1)Mg12 cuboctahedra; edges with four equivalent Y(1)Mg12 cuboctahedra; edges with eight equivalent Mg(1)Ca2Y2Mg8 cuboctahedra; edges with eight Mg(2,2)Ca2Y2Mg8 cuboctahedra; faces with two equivalent Ca(1)Mg12 cuboctahedra; faces with two equivalent Y(1)Mg12 cuboctahedra; faces with four equivalent Mg(1)Ca2Y2Mg8 cuboctahedra; and faces with ten Mg(2,2,2)Ca2Y2Mg8 cuboctahedra. In the fourth Mg site, Mg(2) is bonded to two equivalent Ca(1); four equivalent Mg(1); four Mg(2,2); and two equivalent Y(1) atoms to form distorted MgCa2Y2Mg8 cuboctahedra that share corners with twelve Mg(2,2)Ca2Y2Mg8 cuboctahedra; edges with four equivalent Ca(1)Mg12 cuboctahedra; edges with four equivalent Y(1)Mg12 cuboctahedra; edges with eight equivalent Mg(1)Ca2Y2Mg8 cuboctahedra; edges with eight Mg(2,2)Ca2Y2Mg8 cuboctahedra; faces with two equivalent Ca(1)Mg12 cuboctahedra; faces with two equivalent Y(1)Mg12 cuboctahedra; faces with four equivalent Mg(1)Ca2Y2Mg8 cuboctahedra; and faces with ten Mg(2,2,2)Ca2Y2Mg8 cuboctahedra. Y(1) is bonded to four equivalent Mg(1) and eight Mg(2,2,2) atoms to form YMg12 cuboctahedra that share corners with four equivalent Y(1)Mg12 cuboctahedra; corners with eight equivalent Ca(1)Mg12 cuboctahedra; edges with eight equivalent Mg(1)Ca2Y2Mg8 cuboctahedra; edges with sixteen Mg(2,2,2)Ca2Y2Mg8 cuboctahedra; faces with two equivalent Y(1)Mg12 cuboctahedra; faces with four equivalent Ca(1)Mg12 cuboctahedra; faces with four equivalent Mg(1)Ca2Y2Mg8 cuboctahedra; and faces with eight Mg(2,2,2)Ca2Y2Mg8 cuboctahedra. is represented by the CIF card [CIF]
data_CaYMg6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.740
_cell_length_b   6.740
_cell_length_c   4.630
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   210.353
_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
  Ca  Ca0  1  0.500  0.500  0.500  1.0
  Y  Y1  1  0.000  0.000  0.500  1.0
  Mg  Mg2  1  0.500  0.000  0.500  1.0
  Mg  Mg3  1  0.000  0.500  0.500  1.0
  Mg  Mg4  1  0.244  0.756  0.000  1.0
  Mg  Mg5  1  0.756  0.244  0.000  1.0
  Mg  Mg6  1  0.244  0.244  0.000  1.0
  Mg  Mg7  1  0.756  0.756  0.000  1.0
[/CIF]
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