The material described by CaCd2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. Ca(1) is bonded in a 12-coordinate geometry to three equivalent Cd(1) and nine equivalent Cd(2) atoms. There are two inequivalent Cd sites. In the first Cd site, Cd(1) is bonded to six equivalent Ca(1) and six equivalent Cd(2) atoms to form a mixture of corner, face, and edge-sharing CdCa6Cd6 cuboctahedra. In the second Cd site, Cd(2) is bonded to six equivalent Ca(1), two equivalent Cd(1), and four equivalent Cd(2) atoms to form a mixture of corner, face, and edge-sharing CdCa6Cd6 cuboctahedra. is represented by the CIF card [CIF]
data_CaCd2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.038
_cell_length_b   6.038
_cell_length_c   9.523
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   300.667
_cell_formula_units_Z   4
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  0.333  0.667  0.060  1.0
  Ca  Ca1  1  0.667  0.333  0.560  1.0
  Ca  Ca2  1  0.667  0.333  0.940  1.0
  Ca  Ca3  1  0.333  0.667  0.440  1.0
  Cd  Cd4  1  0.000  0.000  0.000  1.0
  Cd  Cd5  1  0.000  0.000  0.500  1.0
  Cd  Cd6  1  0.341  0.171  0.250  1.0
  Cd  Cd7  1  0.171  0.341  0.750  1.0
  Cd  Cd8  1  0.171  0.829  0.750  1.0
  Cd  Cd9  1  0.829  0.171  0.250  1.0
  Cd  Cd10  1  0.829  0.659  0.250  1.0
  Cd  Cd11  1  0.659  0.829  0.750  1.0
[/CIF]
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The material described by CaCd2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. Ca(1) is bonded in a 12-coordinate geometry to three equivalent Cd(1) and nine equivalent Cd(2) atoms. There are two inequivalent Cd sites. In the first Cd site, Cd(1) is bonded to six equivalent Ca(1) and six equivalent Cd(2) atoms to form a mixture of corner, face, and edge-sharing CdCa6Cd6 cuboctahedra. In the second Cd site, Cd(2) is bonded to six equivalent Ca(1), two equivalent Cd(1), and four equivalent Cd(2) atoms to form a mixture of corner, face, and edge-sharing CdCa6Cd6 cuboctahedra. is represented by the CIF card [CIF]
data_CaCd2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.038
_cell_length_b   6.038
_cell_length_c   9.523
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   300.667
_cell_formula_units_Z   4
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  0.333  0.667  0.060  1.0
  Ca  Ca1  1  0.667  0.333  0.560  1.0
  Ca  Ca2  1  0.667  0.333  0.940  1.0
  Ca  Ca3  1  0.333  0.667  0.440  1.0
  Cd  Cd4  1  0.000  0.000  0.000  1.0
  Cd  Cd5  1  0.000  0.000  0.500  1.0
  Cd  Cd6  1  0.341  0.171  0.250  1.0
  Cd  Cd7  1  0.171  0.341  0.750  1.0
  Cd  Cd8  1  0.171  0.829  0.750  1.0
  Cd  Cd9  1  0.829  0.171  0.250  1.0
  Cd  Cd10  1  0.829  0.659  0.250  1.0
  Cd  Cd11  1  0.659  0.829  0.750  1.0
[/CIF]
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