The material structure described by K3Zr is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. There are two inequivalent K sites. In the first K site, K(1) is bonded to four equivalent K(1), four equivalent K(2), and four equivalent Zr(1) atoms to form distorted KK8Zr4 cuboctahedra that share corners with twelve equivalent K(1)K8Zr4 cuboctahedra, edges with eight equivalent K(1)K8Zr4 cuboctahedra, edges with eight equivalent Zr(1)K12 cuboctahedra, faces with four equivalent Zr(1)K12 cuboctahedra, and faces with ten equivalent K(1)K8Zr4 cuboctahedra. In the second K site, K(2) is bonded in a distorted square co-planar geometry to eight equivalent K(1) and four equivalent Zr(1) atoms. Zr(1) is bonded to four equivalent K(2) and eight equivalent K(1) atoms to form ZrK12 cuboctahedra that share corners with four equivalent Zr(1)K12 cuboctahedra, edges with eight equivalent Zr(1)K12 cuboctahedra, edges with sixteen equivalent K(1)K8Zr4 cuboctahedra, faces with four equivalent Zr(1)K12 cuboctahedra, and faces with eight equivalent K(1)K8Zr4 cuboctahedra. is represented by the CIF file [CIF]
data_K3Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.441
_cell_length_b   7.441
_cell_length_c   7.441
_cell_angle_alpha   134.321
_cell_angle_beta   134.321
_cell_angle_gamma   66.587
_symmetry_Int_Tables_number   1
_cell_volume   207.557
_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  0.750  0.250  0.500  1.0
  K  K1  1  0.250  0.750  0.500  1.0
  K  K2  1  0.500  0.500  0.000  1.0
  Zr  Zr3  1  0.000  0.000  0.000  1.0
[/CIF]
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The material structure described by K3Zr is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. There are two inequivalent K sites. In the first K site, K(1) is bonded to four equivalent K(1), four equivalent K(2), and four equivalent Zr(1) atoms to form distorted KK8Zr4 cuboctahedra that share corners with twelve equivalent K(1)K8Zr4 cuboctahedra, edges with eight equivalent K(1)K8Zr4 cuboctahedra, edges with eight equivalent Zr(1)K12 cuboctahedra, faces with four equivalent Zr(1)K12 cuboctahedra, and faces with ten equivalent K(1)K8Zr4 cuboctahedra. In the second K site, K(2) is bonded in a distorted square co-planar geometry to eight equivalent K(1) and four equivalent Zr(1) atoms. Zr(1) is bonded to four equivalent K(2) and eight equivalent K(1) atoms to form ZrK12 cuboctahedra that share corners with four equivalent Zr(1)K12 cuboctahedra, edges with eight equivalent Zr(1)K12 cuboctahedra, edges with sixteen equivalent K(1)K8Zr4 cuboctahedra, faces with four equivalent Zr(1)K12 cuboctahedra, and faces with eight equivalent K(1)K8Zr4 cuboctahedra. is represented by the CIF file [CIF]
data_K3Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.441
_cell_length_b   7.441
_cell_length_c   7.441
_cell_angle_alpha   134.321
_cell_angle_beta   134.321
_cell_angle_gamma   66.587
_symmetry_Int_Tables_number   1
_cell_volume   207.557
_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  0.750  0.250  0.500  1.0
  K  K1  1  0.250  0.750  0.500  1.0
  K  K2  1  0.500  0.500  0.000  1.0
  Zr  Zr3  1  0.000  0.000  0.000  1.0
[/CIF]
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