The crystal structure described by KMg6Hf crystallizes in the orthorhombic Amm2 space group. K(1) is bonded to two equivalent Mg(2), two equivalent Mg(4), four equivalent Mg(1), and four equivalent Mg(3) 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 Hf(1)Mg12 cuboctahedra. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 12-coordinate geometry to two equivalent K(1), two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), and two equivalent Hf(1) atoms. In the second Mg site, Mg(2) is bonded in a 12-coordinate geometry to two equivalent K(1), four equivalent Mg(1), four equivalent Mg(3), and two equivalent Hf(1) atoms. In the third Mg site, Mg(3) is bonded in a 2-coordinate geometry to two equivalent K(1), two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(4), and two equivalent Hf(1) atoms. In the fourth Mg site, Mg(4) is bonded in a 12-coordinate geometry to two equivalent K(1), four equivalent Mg(1), four equivalent Mg(3), and two equivalent Hf(1) atoms. Hf(1) is bonded to two equivalent Mg(2), two equivalent Mg(4), four equivalent Mg(1), and four equivalent Mg(3) atoms to form HfMg12 cuboctahedra that share corners with six equivalent Hf(1)Mg12 cuboctahedra, faces with two equivalent Hf(1)Mg12 cuboctahedra, and faces with six equivalent K(1)Mg12 cuboctahedra. is represented by the CIF file [CIF]
data_KHfMg6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.206
_cell_length_b   6.640
_cell_length_c   6.640
_cell_angle_alpha   119.241
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   200.304
_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
  Hf  Hf0  1  0.500  0.414  0.586  1.0
  K  K1  1  0.000  0.089  0.911  1.0
  Mg  Mg2  1  1.000  0.582  0.903  1.0
  Mg  Mg3  1  1.000  0.097  0.418  1.0
  Mg  Mg4  1  0.000  0.574  0.426  1.0
  Mg  Mg5  1  0.500  0.898  0.563  1.0
  Mg  Mg6  1  0.500  0.437  0.102  1.0
  Mg  Mg7  1  0.500  0.908  0.092  1.0
[/CIF]
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The crystal structure described by KMg6Hf crystallizes in the orthorhombic Amm2 space group. K(1) is bonded to two equivalent Mg(2), two equivalent Mg(4), four equivalent Mg(1), and four equivalent Mg(3) 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 Hf(1)Mg12 cuboctahedra. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 12-coordinate geometry to two equivalent K(1), two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), and two equivalent Hf(1) atoms. In the second Mg site, Mg(2) is bonded in a 12-coordinate geometry to two equivalent K(1), four equivalent Mg(1), four equivalent Mg(3), and two equivalent Hf(1) atoms. In the third Mg site, Mg(3) is bonded in a 2-coordinate geometry to two equivalent K(1), two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(4), and two equivalent Hf(1) atoms. In the fourth Mg site, Mg(4) is bonded in a 12-coordinate geometry to two equivalent K(1), four equivalent Mg(1), four equivalent Mg(3), and two equivalent Hf(1) atoms. Hf(1) is bonded to two equivalent Mg(2), two equivalent Mg(4), four equivalent Mg(1), and four equivalent Mg(3) atoms to form HfMg12 cuboctahedra that share corners with six equivalent Hf(1)Mg12 cuboctahedra, faces with two equivalent Hf(1)Mg12 cuboctahedra, and faces with six equivalent K(1)Mg12 cuboctahedra. is represented by the CIF file [CIF]
data_KHfMg6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.206
_cell_length_b   6.640
_cell_length_c   6.640
_cell_angle_alpha   119.241
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   200.304
_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
  Hf  Hf0  1  0.500  0.414  0.586  1.0
  K  K1  1  0.000  0.089  0.911  1.0
  Mg  Mg2  1  1.000  0.582  0.903  1.0
  Mg  Mg3  1  1.000  0.097  0.418  1.0
  Mg  Mg4  1  0.000  0.574  0.426  1.0
  Mg  Mg5  1  0.500  0.898  0.563  1.0
  Mg  Mg6  1  0.500  0.437  0.102  1.0
  Mg  Mg7  1  0.500  0.908  0.092  1.0
[/CIF]
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