The material described by KCa3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. K(1) is bonded to four equivalent Ca(2) and eight equivalent Ca(1) atoms to form KCa12 cuboctahedra that share corners with four equivalent K(1)Ca12 cuboctahedra, corners with eight equivalent Ca(2)K4Ca8 cuboctahedra, edges with eight equivalent K(1)Ca12 cuboctahedra, edges with sixteen equivalent Ca(1)K4Ca8 cuboctahedra, faces with four equivalent K(1)Ca12 cuboctahedra, faces with six equivalent Ca(2)K4Ca8 cuboctahedra, and faces with eight equivalent Ca(1)K4Ca8 cuboctahedra. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to four equivalent K(1), four equivalent Ca(1), and four equivalent Ca(2) atoms to form CaK4Ca8 cuboctahedra that share corners with twelve equivalent Ca(1)K4Ca8 cuboctahedra, edges with eight equivalent K(1)Ca12 cuboctahedra, edges with eight equivalent Ca(1)K4Ca8 cuboctahedra, edges with eight equivalent Ca(2)K4Ca8 cuboctahedra, faces with four equivalent K(1)Ca12 cuboctahedra, faces with four equivalent Ca(2)K4Ca8 cuboctahedra, and faces with ten equivalent Ca(1)K4Ca8 cuboctahedra. In the second Ca site, Ca(2) is bonded to four equivalent K(1) and eight equivalent Ca(1) atoms to form CaK4Ca8 cuboctahedra that share corners with four equivalent Ca(2)K4Ca8 cuboctahedra, corners with eight equivalent K(1)Ca12 cuboctahedra, edges with eight equivalent Ca(2)K4Ca8 cuboctahedra, edges with sixteen equivalent Ca(1)K4Ca8 cuboctahedra, faces with four equivalent Ca(2)K4Ca8 cuboctahedra, faces with six equivalent K(1)Ca12 cuboctahedra, and faces with eight equivalent Ca(1)K4Ca8 cuboctahedra. is represented by the CIF file [CIF]
data_KCa3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.089
_cell_length_b   7.089
_cell_length_c   7.089
_cell_angle_alpha   132.564
_cell_angle_beta   132.564
_cell_angle_gamma   69.339
_symmetry_Int_Tables_number   1
_cell_volume   189.582
_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  0.000  1.0
  Ca  Ca1  1  0.750  0.250  0.500  1.0
  Ca  Ca2  1  0.250  0.750  0.500  1.0
  Ca  Ca3  1  0.500  0.500  0.000  1.0
[/CIF]
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The material described by KCa3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. K(1) is bonded to four equivalent Ca(2) and eight equivalent Ca(1) atoms to form KCa12 cuboctahedra that share corners with four equivalent K(1)Ca12 cuboctahedra, corners with eight equivalent Ca(2)K4Ca8 cuboctahedra, edges with eight equivalent K(1)Ca12 cuboctahedra, edges with sixteen equivalent Ca(1)K4Ca8 cuboctahedra, faces with four equivalent K(1)Ca12 cuboctahedra, faces with six equivalent Ca(2)K4Ca8 cuboctahedra, and faces with eight equivalent Ca(1)K4Ca8 cuboctahedra. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to four equivalent K(1), four equivalent Ca(1), and four equivalent Ca(2) atoms to form CaK4Ca8 cuboctahedra that share corners with twelve equivalent Ca(1)K4Ca8 cuboctahedra, edges with eight equivalent K(1)Ca12 cuboctahedra, edges with eight equivalent Ca(1)K4Ca8 cuboctahedra, edges with eight equivalent Ca(2)K4Ca8 cuboctahedra, faces with four equivalent K(1)Ca12 cuboctahedra, faces with four equivalent Ca(2)K4Ca8 cuboctahedra, and faces with ten equivalent Ca(1)K4Ca8 cuboctahedra. In the second Ca site, Ca(2) is bonded to four equivalent K(1) and eight equivalent Ca(1) atoms to form CaK4Ca8 cuboctahedra that share corners with four equivalent Ca(2)K4Ca8 cuboctahedra, corners with eight equivalent K(1)Ca12 cuboctahedra, edges with eight equivalent Ca(2)K4Ca8 cuboctahedra, edges with sixteen equivalent Ca(1)K4Ca8 cuboctahedra, faces with four equivalent Ca(2)K4Ca8 cuboctahedra, faces with six equivalent K(1)Ca12 cuboctahedra, and faces with eight equivalent Ca(1)K4Ca8 cuboctahedra. is represented by the CIF file [CIF]
data_KCa3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.089
_cell_length_b   7.089
_cell_length_c   7.089
_cell_angle_alpha   132.564
_cell_angle_beta   132.564
_cell_angle_gamma   69.339
_symmetry_Int_Tables_number   1
_cell_volume   189.582
_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  0.000  1.0
  Ca  Ca1  1  0.750  0.250  0.500  1.0
  Ca  Ca2  1  0.250  0.750  0.500  1.0
  Ca  Ca3  1  0.500  0.500  0.000  1.0
[/CIF]
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