The material described by KMg6Zr crystallizes in the hexagonal P-6m2 space group. K(1) is bonded to six equivalent Mg(1) and six equivalent Mg(2) atoms to form KMg12 cuboctahedra that share corners with six equivalent K(1)Mg12 cuboctahedra, faces with two equivalent K(1)Mg12 cuboctahedra, and faces with six equivalent Zr(1)Mg12 cuboctahedra. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 10-coordinate geometry to two equivalent K(1), two equivalent Mg(1), four equivalent Mg(2), and two equivalent Zr(1) atoms. In the second Mg site, Mg(2) is bonded in a 10-coordinate geometry to two equivalent K(1), two equivalent Mg(2), four equivalent Mg(1), and two equivalent Zr(1) atoms. Zr(1) is bonded to six equivalent Mg(1) and six equivalent Mg(2) atoms to form ZrMg12 cuboctahedra that share corners with six equivalent Zr(1)Mg12 cuboctahedra, faces with two equivalent Zr(1)Mg12 cuboctahedra, and faces with six equivalent K(1)Mg12 cuboctahedra. is represented by the CIF file [CIF]
data_KMg6Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.665
_cell_length_b   6.665
_cell_length_c   5.211
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   200.462
_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
  K  K0  1  0.000  0.000  0.500  1.0
  Mg  Mg1  1  0.645  0.823  0.000  1.0
  Mg  Mg2  1  0.177  0.355  0.000  1.0
  Mg  Mg3  1  0.177  0.823  0.000  1.0
  Mg  Mg4  1  0.979  0.490  0.500  1.0
  Mg  Mg5  1  0.510  0.021  0.500  1.0
  Mg  Mg6  1  0.510  0.490  0.500  1.0
  Zr  Zr7  1  0.667  0.333  0.000  1.0
[/CIF]
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The material described by KMg6Zr crystallizes in the hexagonal P-6m2 space group. K(1) is bonded to six equivalent Mg(1) and six equivalent Mg(2) atoms to form KMg12 cuboctahedra that share corners with six equivalent K(1)Mg12 cuboctahedra, faces with two equivalent K(1)Mg12 cuboctahedra, and faces with six equivalent Zr(1)Mg12 cuboctahedra. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 10-coordinate geometry to two equivalent K(1), two equivalent Mg(1), four equivalent Mg(2), and two equivalent Zr(1) atoms. In the second Mg site, Mg(2) is bonded in a 10-coordinate geometry to two equivalent K(1), two equivalent Mg(2), four equivalent Mg(1), and two equivalent Zr(1) atoms. Zr(1) is bonded to six equivalent Mg(1) and six equivalent Mg(2) atoms to form ZrMg12 cuboctahedra that share corners with six equivalent Zr(1)Mg12 cuboctahedra, faces with two equivalent Zr(1)Mg12 cuboctahedra, and faces with six equivalent K(1)Mg12 cuboctahedra. is represented by the CIF file [CIF]
data_KMg6Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.665
_cell_length_b   6.665
_cell_length_c   5.211
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   200.462
_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
  K  K0  1  0.000  0.000  0.500  1.0
  Mg  Mg1  1  0.645  0.823  0.000  1.0
  Mg  Mg2  1  0.177  0.355  0.000  1.0
  Mg  Mg3  1  0.177  0.823  0.000  1.0
  Mg  Mg4  1  0.979  0.490  0.500  1.0
  Mg  Mg5  1  0.510  0.021  0.500  1.0
  Mg  Mg6  1  0.510  0.490  0.500  1.0
  Zr  Zr7  1  0.667  0.333  0.000  1.0
[/CIF]
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