The material described by CaMg6Zr crystallizes in the orthorhombic Amm2 space group. Ca(1) is bonded to two equivalent Mg(2); four Mg(1,1,1); four equivalent Mg(3); and two equivalent Zr(1) atoms to form CaMg10Zr2 cuboctahedra that share corners with four equivalent Mg(2)Ca2Mg10 cuboctahedra, corners with six equivalent Ca(1)Mg10Zr2 cuboctahedra, edges with two equivalent Mg(2)Ca2Mg10 cuboctahedra, edges with four equivalent Zr(1)Ca2Mg10 cuboctahedra, edges with eight equivalent Mg(3)Ca2Mg8Zr2 cuboctahedra, faces with two equivalent Ca(1)Mg10Zr2 cuboctahedra, faces with two equivalent Mg(2)Ca2Mg10 cuboctahedra, faces with two equivalent Zr(1)Ca2Mg10 cuboctahedra, faces with four equivalent Mg(3)Ca2Mg8Zr2 cuboctahedra, and faces with six equivalent Mg(4)Mg10Zr2 cuboctahedra. There are six inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 12-coordinate geometry to two equivalent Ca(1), two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), and two equivalent Zr(1) atoms. In the second Mg site, Mg(1) is bonded in a 12-coordinate geometry to two equivalent Ca(1), two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), and two equivalent Zr(1) atoms. In the third Mg site, Mg(2) is bonded to two equivalent Ca(1); two equivalent Mg(4); four Mg(1,1,1); and four equivalent Mg(3) atoms to form MgCa2Mg10 cuboctahedra that share corners with four equivalent Ca(1)Mg10Zr2 cuboctahedra, corners with six equivalent Mg(2)Ca2Mg10 cuboctahedra, edges with two equivalent Ca(1)Mg10Zr2 cuboctahedra, edges with four equivalent Mg(4)Mg10Zr2 cuboctahedra, edges with eight equivalent Mg(3)Ca2Mg8Zr2 cuboctahedra, faces with two equivalent Ca(1)Mg10Zr2 cuboctahedra, faces with two equivalent Mg(2)Ca2Mg10 cuboctahedra, faces with two equivalent Mg(4)Mg10Zr2 cuboctahedra, faces with four equivalent Mg(3)Ca2Mg8Zr2 cuboctahedra, and faces with six equivalent Zr(1)Ca2Mg10 cuboctahedra. In the fourth Mg site, Mg(3) is bonded to two equivalent Ca(1), two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), and two equivalent Zr(1) atoms to form distorted MgCa2Mg8Zr2 cuboctahedra that share corners with four equivalent Mg(4)Mg10Zr2 cuboctahedra, corners with four equivalent Zr(1)Ca2Mg10 cuboctahedra, corners with ten equivalent Mg(3)Ca2Mg8Zr2 cuboctahedra, edges with two equivalent Mg(3)Ca2Mg8Zr2 cuboctahedra, edges with two equivalent Mg(4)Mg10Zr2 cuboctahedra, edges with two equivalent Zr(1)Ca2Mg10 cuboctahedra, edges with four equivalent Ca(1)Mg10Zr2 cuboctahedra, edges with four equivalent Mg(2)Ca2Mg10 cuboctahedra, faces with two equivalent Ca(1)Mg10Zr2 cuboctahedra, faces with two equivalent Mg(2)Ca2Mg10 cuboctahedra, faces with two equivalent Mg(4)Mg10Zr2 cuboctahedra, faces with two equivalent Zr(1)Ca2Mg10 cuboctahedra, and faces with four equivalent Mg(3)Ca2Mg8Zr2 cuboctahedra. In the fifth Mg site, Mg(4) is bonded to two equivalent Mg(2); four Mg(1,1); four equivalent Mg(3); and two equivalent Zr(1) atoms to form MgMg10Zr2 cuboctahedra that share corners with four equivalent Zr(1)Ca2Mg10 cuboctahedra, corners with six equivalent Mg(4)Mg10Zr2 cuboctahedra, corners with eight equivalent Mg(3)Ca2Mg8Zr2 cuboctahedra, edges with two equivalent Zr(1)Ca2Mg10 cuboctahedra, edges with four equivalent Mg(2)Ca2Mg10 cuboctahedra, edges with four equivalent Mg(3)Ca2Mg8Zr2 cuboctahedra, faces with two equivalent Mg(2)Ca2Mg10 cuboctahedra, faces with two equivalent Mg(4)Mg10Zr2 cuboctahedra, faces with two equivalent Zr(1)Ca2Mg10 cuboctahedra, faces with four equivalent Mg(3)Ca2Mg8Zr2 cuboctahedra, and faces with six equivalent Ca(1)Mg10Zr2 cuboctahedra. In the sixth Mg site, Mg(1) is bonded in a 12-coordinate geometry to two equivalent Ca(1), two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), and two equivalent Zr(1) atoms. Zr(1) is bonded to two equivalent Ca(1); two equivalent Mg(4); four Mg(1,1); and four equivalent Mg(3) atoms to form ZrCa2Mg10 cuboctahedra that share corners with four equivalent Mg(4)Mg10Zr2 cuboctahedra, corners with six equivalent Zr(1)Ca2Mg10 cuboctahedra, corners with eight equivalent Mg(3)Ca2Mg8Zr2 cuboctahedra, edges with two equivalent Mg(4)Mg10Zr2 cuboctahedra, edges with four equivalent Ca(1)Mg10Zr2 cuboctahedra, edges with four equivalent Mg(3)Ca2Mg8Zr2 cuboctahedra, faces with two equivalent Ca(1)Mg10Zr2 cuboctahedra, faces with two equivalent Mg(4)Mg10Zr2 cuboctahedra, faces with two equivalent Zr(1)Ca2Mg10 cuboctahedra, faces with four equivalent Mg(3)Ca2Mg8Zr2 cuboctahedra, and faces with six equivalent Mg(2)Ca2Mg10 cuboctahedra. is represented by the CIF file [CIF]
data_CaMg6Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.217
_cell_length_b   6.540
_cell_length_c   6.540
_cell_angle_alpha   118.543
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   196.036
_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  0.000  0.159  0.841  1.0
  Mg  Mg1  1  1.000  0.648  0.827  1.0
  Mg  Mg2  1  1.000  0.173  0.352  1.0
  Mg  Mg3  1  0.000  0.663  0.337  1.0
  Mg  Mg4  1  0.500  0.830  0.658  1.0
  Mg  Mg5  1  0.500  0.342  0.170  1.0
  Mg  Mg6  1  0.500  0.841  0.159  1.0
  Zr  Zr7  1  0.500  0.346  0.654  1.0
[/CIF]
.
The material described by CaMg6Zr crystallizes in the orthorhombic Amm2 space group. Ca(1) is bonded to two equivalent Mg(2); four Mg(1,1,1); four equivalent Mg(3); and two equivalent Zr(1) atoms to form CaMg10Zr2 cuboctahedra that share corners with four equivalent Mg(2)Ca2Mg10 cuboctahedra, corners with six equivalent Ca(1)Mg10Zr2 cuboctahedra, edges with two equivalent Mg(2)Ca2Mg10 cuboctahedra, edges with four equivalent Zr(1)Ca2Mg10 cuboctahedra, edges with eight equivalent Mg(3)Ca2Mg8Zr2 cuboctahedra, faces with two equivalent Ca(1)Mg10Zr2 cuboctahedra, faces with two equivalent Mg(2)Ca2Mg10 cuboctahedra, faces with two equivalent Zr(1)Ca2Mg10 cuboctahedra, faces with four equivalent Mg(3)Ca2Mg8Zr2 cuboctahedra, and faces with six equivalent Mg(4)Mg10Zr2 cuboctahedra. There are six inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 12-coordinate geometry to two equivalent Ca(1), two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), and two equivalent Zr(1) atoms. In the second Mg site, Mg(1) is bonded in a 12-coordinate geometry to two equivalent Ca(1), two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), and two equivalent Zr(1) atoms. In the third Mg site, Mg(2) is bonded to two equivalent Ca(1); two equivalent Mg(4); four Mg(1,1,1); and four equivalent Mg(3) atoms to form MgCa2Mg10 cuboctahedra that share corners with four equivalent Ca(1)Mg10Zr2 cuboctahedra, corners with six equivalent Mg(2)Ca2Mg10 cuboctahedra, edges with two equivalent Ca(1)Mg10Zr2 cuboctahedra, edges with four equivalent Mg(4)Mg10Zr2 cuboctahedra, edges with eight equivalent Mg(3)Ca2Mg8Zr2 cuboctahedra, faces with two equivalent Ca(1)Mg10Zr2 cuboctahedra, faces with two equivalent Mg(2)Ca2Mg10 cuboctahedra, faces with two equivalent Mg(4)Mg10Zr2 cuboctahedra, faces with four equivalent Mg(3)Ca2Mg8Zr2 cuboctahedra, and faces with six equivalent Zr(1)Ca2Mg10 cuboctahedra. In the fourth Mg site, Mg(3) is bonded to two equivalent Ca(1), two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), and two equivalent Zr(1) atoms to form distorted MgCa2Mg8Zr2 cuboctahedra that share corners with four equivalent Mg(4)Mg10Zr2 cuboctahedra, corners with four equivalent Zr(1)Ca2Mg10 cuboctahedra, corners with ten equivalent Mg(3)Ca2Mg8Zr2 cuboctahedra, edges with two equivalent Mg(3)Ca2Mg8Zr2 cuboctahedra, edges with two equivalent Mg(4)Mg10Zr2 cuboctahedra, edges with two equivalent Zr(1)Ca2Mg10 cuboctahedra, edges with four equivalent Ca(1)Mg10Zr2 cuboctahedra, edges with four equivalent Mg(2)Ca2Mg10 cuboctahedra, faces with two equivalent Ca(1)Mg10Zr2 cuboctahedra, faces with two equivalent Mg(2)Ca2Mg10 cuboctahedra, faces with two equivalent Mg(4)Mg10Zr2 cuboctahedra, faces with two equivalent Zr(1)Ca2Mg10 cuboctahedra, and faces with four equivalent Mg(3)Ca2Mg8Zr2 cuboctahedra. In the fifth Mg site, Mg(4) is bonded to two equivalent Mg(2); four Mg(1,1); four equivalent Mg(3); and two equivalent Zr(1) atoms to form MgMg10Zr2 cuboctahedra that share corners with four equivalent Zr(1)Ca2Mg10 cuboctahedra, corners with six equivalent Mg(4)Mg10Zr2 cuboctahedra, corners with eight equivalent Mg(3)Ca2Mg8Zr2 cuboctahedra, edges with two equivalent Zr(1)Ca2Mg10 cuboctahedra, edges with four equivalent Mg(2)Ca2Mg10 cuboctahedra, edges with four equivalent Mg(3)Ca2Mg8Zr2 cuboctahedra, faces with two equivalent Mg(2)Ca2Mg10 cuboctahedra, faces with two equivalent Mg(4)Mg10Zr2 cuboctahedra, faces with two equivalent Zr(1)Ca2Mg10 cuboctahedra, faces with four equivalent Mg(3)Ca2Mg8Zr2 cuboctahedra, and faces with six equivalent Ca(1)Mg10Zr2 cuboctahedra. In the sixth Mg site, Mg(1) is bonded in a 12-coordinate geometry to two equivalent Ca(1), two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), and two equivalent Zr(1) atoms. Zr(1) is bonded to two equivalent Ca(1); two equivalent Mg(4); four Mg(1,1); and four equivalent Mg(3) atoms to form ZrCa2Mg10 cuboctahedra that share corners with four equivalent Mg(4)Mg10Zr2 cuboctahedra, corners with six equivalent Zr(1)Ca2Mg10 cuboctahedra, corners with eight equivalent Mg(3)Ca2Mg8Zr2 cuboctahedra, edges with two equivalent Mg(4)Mg10Zr2 cuboctahedra, edges with four equivalent Ca(1)Mg10Zr2 cuboctahedra, edges with four equivalent Mg(3)Ca2Mg8Zr2 cuboctahedra, faces with two equivalent Ca(1)Mg10Zr2 cuboctahedra, faces with two equivalent Mg(4)Mg10Zr2 cuboctahedra, faces with two equivalent Zr(1)Ca2Mg10 cuboctahedra, faces with four equivalent Mg(3)Ca2Mg8Zr2 cuboctahedra, and faces with six equivalent Mg(2)Ca2Mg10 cuboctahedra. is represented by the CIF file [CIF]
data_CaMg6Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.217
_cell_length_b   6.540
_cell_length_c   6.540
_cell_angle_alpha   118.543
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   196.036
_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  0.000  0.159  0.841  1.0
  Mg  Mg1  1  1.000  0.648  0.827  1.0
  Mg  Mg2  1  1.000  0.173  0.352  1.0
  Mg  Mg3  1  0.000  0.663  0.337  1.0
  Mg  Mg4  1  0.500  0.830  0.658  1.0
  Mg  Mg5  1  0.500  0.342  0.170  1.0
  Mg  Mg6  1  0.500  0.841  0.159  1.0
  Zr  Zr7  1  0.500  0.346  0.654  1.0
[/CIF]
.