The crystal structure described by Ca3Zn is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. Ca(1) is bonded to eight equivalent Ca(1) and four equivalent Zn(1) atoms to form distorted CaCa8Zn4 cuboctahedra that share corners with four equivalent Zn(1)Ca12 cuboctahedra, corners with fourteen equivalent Ca(1)Ca8Zn4 cuboctahedra, edges with six equivalent Zn(1)Ca12 cuboctahedra, edges with twelve equivalent Ca(1)Ca8Zn4 cuboctahedra, faces with four equivalent Zn(1)Ca12 cuboctahedra, and faces with sixteen equivalent Ca(1)Ca8Zn4 cuboctahedra. Zn(1) is bonded to twelve equivalent Ca(1) atoms to form ZnCa12 cuboctahedra that share corners with six equivalent Zn(1)Ca12 cuboctahedra, corners with twelve equivalent Ca(1)Ca8Zn4 cuboctahedra, edges with eighteen equivalent Ca(1)Ca8Zn4 cuboctahedra, faces with eight equivalent Zn(1)Ca12 cuboctahedra, and faces with twelve equivalent Ca(1)Ca8Zn4 cuboctahedra. is represented by the CIF file [CIF]
data_Ca3Zn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.221
_cell_length_b   7.221
_cell_length_c   5.683
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   256.588
_cell_formula_units_Z   2
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  0.654  0.827  0.750  1.0
  Ca  Ca1  1  0.173  0.346  0.750  1.0
  Ca  Ca2  1  0.173  0.827  0.750  1.0
  Ca  Ca3  1  0.827  0.654  0.250  1.0
  Ca  Ca4  1  0.827  0.173  0.250  1.0
  Ca  Ca5  1  0.346  0.173  0.250  1.0
  Zn  Zn6  1  0.667  0.333  0.750  1.0
  Zn  Zn7  1  0.333  0.667  0.250  1.0
[/CIF]
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The crystal structure described by Ca3Zn is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. Ca(1) is bonded to eight equivalent Ca(1) and four equivalent Zn(1) atoms to form distorted CaCa8Zn4 cuboctahedra that share corners with four equivalent Zn(1)Ca12 cuboctahedra, corners with fourteen equivalent Ca(1)Ca8Zn4 cuboctahedra, edges with six equivalent Zn(1)Ca12 cuboctahedra, edges with twelve equivalent Ca(1)Ca8Zn4 cuboctahedra, faces with four equivalent Zn(1)Ca12 cuboctahedra, and faces with sixteen equivalent Ca(1)Ca8Zn4 cuboctahedra. Zn(1) is bonded to twelve equivalent Ca(1) atoms to form ZnCa12 cuboctahedra that share corners with six equivalent Zn(1)Ca12 cuboctahedra, corners with twelve equivalent Ca(1)Ca8Zn4 cuboctahedra, edges with eighteen equivalent Ca(1)Ca8Zn4 cuboctahedra, faces with eight equivalent Zn(1)Ca12 cuboctahedra, and faces with twelve equivalent Ca(1)Ca8Zn4 cuboctahedra. is represented by the CIF file [CIF]
data_Ca3Zn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.221
_cell_length_b   7.221
_cell_length_c   5.683
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   256.588
_cell_formula_units_Z   2
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  0.654  0.827  0.750  1.0
  Ca  Ca1  1  0.173  0.346  0.750  1.0
  Ca  Ca2  1  0.173  0.827  0.750  1.0
  Ca  Ca3  1  0.827  0.654  0.250  1.0
  Ca  Ca4  1  0.827  0.173  0.250  1.0
  Ca  Ca5  1  0.346  0.173  0.250  1.0
  Zn  Zn6  1  0.667  0.333  0.750  1.0
  Zn  Zn7  1  0.333  0.667  0.250  1.0
[/CIF]
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