The compound described by Ca3Zn is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a distorted square co-planar geometry to eight equivalent Ca(2) and four equivalent Zn(1) atoms. In the second Ca site, Ca(2) is bonded to four equivalent Ca(1), four equivalent Ca(2), and four equivalent Zn(1) atoms to form distorted CaCa8Zn4 cuboctahedra that share corners with twelve equivalent Ca(2)Ca8Zn4 cuboctahedra, edges with eight equivalent Ca(2)Ca8Zn4 cuboctahedra, edges with eight equivalent Zn(1)Ca12 cuboctahedra, faces with four equivalent Zn(1)Ca12 cuboctahedra, and faces with ten equivalent Ca(2)Ca8Zn4 cuboctahedra. Zn(1) is bonded to four equivalent Ca(1) and eight equivalent Ca(2) atoms to form ZnCa12 cuboctahedra that share corners with four equivalent Zn(1)Ca12 cuboctahedra, edges with eight equivalent Zn(1)Ca12 cuboctahedra, edges with sixteen equivalent Ca(2)Ca8Zn4 cuboctahedra, faces with four equivalent Zn(1)Ca12 cuboctahedra, and faces with eight equivalent Ca(2)Ca8Zn4 cuboctahedra. is represented by the CIF file [CIF]
data_Ca3Zn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.346
_cell_length_b   6.346
_cell_length_c   6.346
_cell_angle_alpha   133.423
_cell_angle_beta   133.423
_cell_angle_gamma   67.990
_symmetry_Int_Tables_number   1
_cell_volume   132.495
_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  0.500  0.500  0.000  1.0
  Ca  Ca1  1  0.250  0.750  0.500  1.0
  Ca  Ca2  1  0.750  0.250  0.500  1.0
  Zn  Zn3  1  0.000  0.000  0.000  1.0
[/CIF]
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The compound described by Ca3Zn is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a distorted square co-planar geometry to eight equivalent Ca(2) and four equivalent Zn(1) atoms. In the second Ca site, Ca(2) is bonded to four equivalent Ca(1), four equivalent Ca(2), and four equivalent Zn(1) atoms to form distorted CaCa8Zn4 cuboctahedra that share corners with twelve equivalent Ca(2)Ca8Zn4 cuboctahedra, edges with eight equivalent Ca(2)Ca8Zn4 cuboctahedra, edges with eight equivalent Zn(1)Ca12 cuboctahedra, faces with four equivalent Zn(1)Ca12 cuboctahedra, and faces with ten equivalent Ca(2)Ca8Zn4 cuboctahedra. Zn(1) is bonded to four equivalent Ca(1) and eight equivalent Ca(2) atoms to form ZnCa12 cuboctahedra that share corners with four equivalent Zn(1)Ca12 cuboctahedra, edges with eight equivalent Zn(1)Ca12 cuboctahedra, edges with sixteen equivalent Ca(2)Ca8Zn4 cuboctahedra, faces with four equivalent Zn(1)Ca12 cuboctahedra, and faces with eight equivalent Ca(2)Ca8Zn4 cuboctahedra. is represented by the CIF file [CIF]
data_Ca3Zn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.346
_cell_length_b   6.346
_cell_length_c   6.346
_cell_angle_alpha   133.423
_cell_angle_beta   133.423
_cell_angle_gamma   67.990
_symmetry_Int_Tables_number   1
_cell_volume   132.495
_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  0.500  0.500  0.000  1.0
  Ca  Ca1  1  0.250  0.750  0.500  1.0
  Ca  Ca2  1  0.750  0.250  0.500  1.0
  Zn  Zn3  1  0.000  0.000  0.000  1.0
[/CIF]
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