The material described by CsNd3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. Cs(1) is bonded to four equivalent Nd(2) and eight equivalent Nd(1) atoms to form CsNd12 cuboctahedra that share corners with four equivalent Cs(1)Nd12 cuboctahedra, corners with eight equivalent Nd(2)Cs4Nd8 cuboctahedra, edges with eight equivalent Cs(1)Nd12 cuboctahedra, edges with sixteen equivalent Nd(1)Cs4Nd8 cuboctahedra, faces with four equivalent Cs(1)Nd12 cuboctahedra, faces with six equivalent Nd(2)Cs4Nd8 cuboctahedra, and faces with eight equivalent Nd(1)Cs4Nd8 cuboctahedra. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded to four equivalent Cs(1), four equivalent Nd(1), and four equivalent Nd(2) atoms to form NdCs4Nd8 cuboctahedra that share corners with twelve equivalent Nd(1)Cs4Nd8 cuboctahedra, edges with eight equivalent Cs(1)Nd12 cuboctahedra, edges with eight equivalent Nd(1)Cs4Nd8 cuboctahedra, edges with eight equivalent Nd(2)Cs4Nd8 cuboctahedra, faces with four equivalent Cs(1)Nd12 cuboctahedra, faces with four equivalent Nd(2)Cs4Nd8 cuboctahedra, and faces with ten equivalent Nd(1)Cs4Nd8 cuboctahedra. In the second Nd site, Nd(2) is bonded to four equivalent Cs(1) and eight equivalent Nd(1) atoms to form NdCs4Nd8 cuboctahedra that share corners with four equivalent Nd(2)Cs4Nd8 cuboctahedra, corners with eight equivalent Cs(1)Nd12 cuboctahedra, edges with eight equivalent Nd(2)Cs4Nd8 cuboctahedra, edges with sixteen equivalent Nd(1)Cs4Nd8 cuboctahedra, faces with four equivalent Nd(2)Cs4Nd8 cuboctahedra, faces with six equivalent Cs(1)Nd12 cuboctahedra, and faces with eight equivalent Nd(1)Cs4Nd8 cuboctahedra. is represented by the CIF file [CIF]
data_CsNd3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.636
_cell_length_b   6.636
_cell_length_c   6.636
_cell_angle_alpha   131.563
_cell_angle_beta   131.563
_cell_angle_gamma   70.920
_symmetry_Int_Tables_number   1
_cell_volume   160.252
_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
  Cs  Cs0  1  0.000  0.000  0.000  1.0
  Nd  Nd1  1  0.750  0.250  0.500  1.0
  Nd  Nd2  1  0.250  0.750  0.500  1.0
  Nd  Nd3  1  0.500  0.500  0.000  1.0
[/CIF]
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The material described by CsNd3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. Cs(1) is bonded to four equivalent Nd(2) and eight equivalent Nd(1) atoms to form CsNd12 cuboctahedra that share corners with four equivalent Cs(1)Nd12 cuboctahedra, corners with eight equivalent Nd(2)Cs4Nd8 cuboctahedra, edges with eight equivalent Cs(1)Nd12 cuboctahedra, edges with sixteen equivalent Nd(1)Cs4Nd8 cuboctahedra, faces with four equivalent Cs(1)Nd12 cuboctahedra, faces with six equivalent Nd(2)Cs4Nd8 cuboctahedra, and faces with eight equivalent Nd(1)Cs4Nd8 cuboctahedra. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded to four equivalent Cs(1), four equivalent Nd(1), and four equivalent Nd(2) atoms to form NdCs4Nd8 cuboctahedra that share corners with twelve equivalent Nd(1)Cs4Nd8 cuboctahedra, edges with eight equivalent Cs(1)Nd12 cuboctahedra, edges with eight equivalent Nd(1)Cs4Nd8 cuboctahedra, edges with eight equivalent Nd(2)Cs4Nd8 cuboctahedra, faces with four equivalent Cs(1)Nd12 cuboctahedra, faces with four equivalent Nd(2)Cs4Nd8 cuboctahedra, and faces with ten equivalent Nd(1)Cs4Nd8 cuboctahedra. In the second Nd site, Nd(2) is bonded to four equivalent Cs(1) and eight equivalent Nd(1) atoms to form NdCs4Nd8 cuboctahedra that share corners with four equivalent Nd(2)Cs4Nd8 cuboctahedra, corners with eight equivalent Cs(1)Nd12 cuboctahedra, edges with eight equivalent Nd(2)Cs4Nd8 cuboctahedra, edges with sixteen equivalent Nd(1)Cs4Nd8 cuboctahedra, faces with four equivalent Nd(2)Cs4Nd8 cuboctahedra, faces with six equivalent Cs(1)Nd12 cuboctahedra, and faces with eight equivalent Nd(1)Cs4Nd8 cuboctahedra. is represented by the CIF file [CIF]
data_CsNd3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.636
_cell_length_b   6.636
_cell_length_c   6.636
_cell_angle_alpha   131.563
_cell_angle_beta   131.563
_cell_angle_gamma   70.920
_symmetry_Int_Tables_number   1
_cell_volume   160.252
_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
  Cs  Cs0  1  0.000  0.000  0.000  1.0
  Nd  Nd1  1  0.750  0.250  0.500  1.0
  Nd  Nd2  1  0.250  0.750  0.500  1.0
  Nd  Nd3  1  0.500  0.500  0.000  1.0
[/CIF]
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