The material structure described by MgCd3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. Mg(1) is bonded to four equivalent Cd(1) and eight equivalent Cd(2) atoms to form MgCd12 cuboctahedra that share corners with four equivalent Mg(1)Cd12 cuboctahedra, corners with eight equivalent Cd(1)Mg4Cd8 cuboctahedra, edges with eight equivalent Mg(1)Cd12 cuboctahedra, edges with sixteen equivalent Cd(2)Mg4Cd8 cuboctahedra, faces with four equivalent Mg(1)Cd12 cuboctahedra, faces with six equivalent Cd(1)Mg4Cd8 cuboctahedra, and faces with eight equivalent Cd(2)Mg4Cd8 cuboctahedra. There are two inequivalent Cd sites. In the first Cd site, Cd(1) is bonded to four equivalent Mg(1) and eight equivalent Cd(2) atoms to form distorted CdMg4Cd8 cuboctahedra that share corners with four equivalent Cd(1)Mg4Cd8 cuboctahedra, corners with eight equivalent Mg(1)Cd12 cuboctahedra, edges with eight equivalent Cd(1)Mg4Cd8 cuboctahedra, edges with sixteen equivalent Cd(2)Mg4Cd8 cuboctahedra, faces with four equivalent Cd(1)Mg4Cd8 cuboctahedra, faces with six equivalent Mg(1)Cd12 cuboctahedra, and faces with eight equivalent Cd(2)Mg4Cd8 cuboctahedra. In the second Cd site, Cd(2) is bonded to four equivalent Mg(1), four equivalent Cd(1), and four equivalent Cd(2) atoms to form CdMg4Cd8 cuboctahedra that share corners with twelve equivalent Cd(2)Mg4Cd8 cuboctahedra, edges with eight equivalent Mg(1)Cd12 cuboctahedra, edges with eight equivalent Cd(1)Mg4Cd8 cuboctahedra, edges with eight equivalent Cd(2)Mg4Cd8 cuboctahedra, faces with four equivalent Mg(1)Cd12 cuboctahedra, faces with four equivalent Cd(1)Mg4Cd8 cuboctahedra, and faces with ten equivalent Cd(2)Mg4Cd8 cuboctahedra. is represented by the CIF file [CIF]
data_MgCd3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.395
_cell_length_b   5.395
_cell_length_c   5.395
_cell_angle_alpha   131.957
_cell_angle_beta   131.957
_cell_angle_gamma   70.297
_symmetry_Int_Tables_number   1
_cell_volume   85.101
_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
  Mg  Mg0  1  0.000  0.000  0.000  1.0
  Cd  Cd1  1  0.500  0.500  0.000  1.0
  Cd  Cd2  1  0.250  0.750  0.500  1.0
  Cd  Cd3  1  0.750  0.250  0.500  1.0
[/CIF]
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The material structure described by MgCd3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. Mg(1) is bonded to four equivalent Cd(1) and eight equivalent Cd(2) atoms to form MgCd12 cuboctahedra that share corners with four equivalent Mg(1)Cd12 cuboctahedra, corners with eight equivalent Cd(1)Mg4Cd8 cuboctahedra, edges with eight equivalent Mg(1)Cd12 cuboctahedra, edges with sixteen equivalent Cd(2)Mg4Cd8 cuboctahedra, faces with four equivalent Mg(1)Cd12 cuboctahedra, faces with six equivalent Cd(1)Mg4Cd8 cuboctahedra, and faces with eight equivalent Cd(2)Mg4Cd8 cuboctahedra. There are two inequivalent Cd sites. In the first Cd site, Cd(1) is bonded to four equivalent Mg(1) and eight equivalent Cd(2) atoms to form distorted CdMg4Cd8 cuboctahedra that share corners with four equivalent Cd(1)Mg4Cd8 cuboctahedra, corners with eight equivalent Mg(1)Cd12 cuboctahedra, edges with eight equivalent Cd(1)Mg4Cd8 cuboctahedra, edges with sixteen equivalent Cd(2)Mg4Cd8 cuboctahedra, faces with four equivalent Cd(1)Mg4Cd8 cuboctahedra, faces with six equivalent Mg(1)Cd12 cuboctahedra, and faces with eight equivalent Cd(2)Mg4Cd8 cuboctahedra. In the second Cd site, Cd(2) is bonded to four equivalent Mg(1), four equivalent Cd(1), and four equivalent Cd(2) atoms to form CdMg4Cd8 cuboctahedra that share corners with twelve equivalent Cd(2)Mg4Cd8 cuboctahedra, edges with eight equivalent Mg(1)Cd12 cuboctahedra, edges with eight equivalent Cd(1)Mg4Cd8 cuboctahedra, edges with eight equivalent Cd(2)Mg4Cd8 cuboctahedra, faces with four equivalent Mg(1)Cd12 cuboctahedra, faces with four equivalent Cd(1)Mg4Cd8 cuboctahedra, and faces with ten equivalent Cd(2)Mg4Cd8 cuboctahedra. is represented by the CIF file [CIF]
data_MgCd3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.395
_cell_length_b   5.395
_cell_length_c   5.395
_cell_angle_alpha   131.957
_cell_angle_beta   131.957
_cell_angle_gamma   70.297
_symmetry_Int_Tables_number   1
_cell_volume   85.101
_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
  Mg  Mg0  1  0.000  0.000  0.000  1.0
  Cd  Cd1  1  0.500  0.500  0.000  1.0
  Cd  Cd2  1  0.250  0.750  0.500  1.0
  Cd  Cd3  1  0.750  0.250  0.500  1.0
[/CIF]
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