The compound described by CaNd3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. Ca(1) is bonded to twelve Nd(1,1) atoms to form CaNd12 cuboctahedra that share corners with six equivalent Ca(1)Nd12 cuboctahedra; corners with twelve Nd(1,1)Ca4Nd8 cuboctahedra; edges with eighteen Nd(1,1)Ca4Nd8 cuboctahedra; faces with eight equivalent Ca(1)Nd12 cuboctahedra; and faces with twelve Nd(1,1)Ca4Nd8 cuboctahedra. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded to four equivalent Ca(1) and eight Nd(1,1) atoms to form NdCa4Nd8 cuboctahedra that share corners with four equivalent Ca(1)Nd12 cuboctahedra; corners with fourteen Nd(1,1)Ca4Nd8 cuboctahedra; edges with six equivalent Ca(1)Nd12 cuboctahedra; edges with twelve Nd(1,1)Ca4Nd8 cuboctahedra; faces with four equivalent Ca(1)Nd12 cuboctahedra; and faces with sixteen Nd(1,1)Ca4Nd8 cuboctahedra. In the second Nd site, Nd(1) is bonded to four equivalent Ca(1) and eight Nd(1,1) atoms to form NdCa4Nd8 cuboctahedra that share corners with four equivalent Ca(1)Nd12 cuboctahedra; corners with fourteen Nd(1,1)Ca4Nd8 cuboctahedra; edges with six equivalent Ca(1)Nd12 cuboctahedra; edges with twelve Nd(1,1)Ca4Nd8 cuboctahedra; faces with four equivalent Ca(1)Nd12 cuboctahedra; and faces with sixteen Nd(1,1)Ca4Nd8 cuboctahedra. is represented by the CIF file [CIF]
data_CaNd3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.483
_cell_length_b   7.483
_cell_length_c   6.012
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   291.571
_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  0.333  0.667  0.750  1.0
  Ca  Ca1  1  0.667  0.333  0.250  1.0
  Nd  Nd2  1  0.164  0.328  0.250  1.0
  Nd  Nd3  1  0.672  0.836  0.250  1.0
  Nd  Nd4  1  0.164  0.836  0.250  1.0
  Nd  Nd5  1  0.836  0.672  0.750  1.0
  Nd  Nd6  1  0.328  0.164  0.750  1.0
  Nd  Nd7  1  0.836  0.164  0.750  1.0
[/CIF]
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The compound described by CaNd3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. Ca(1) is bonded to twelve Nd(1,1) atoms to form CaNd12 cuboctahedra that share corners with six equivalent Ca(1)Nd12 cuboctahedra; corners with twelve Nd(1,1)Ca4Nd8 cuboctahedra; edges with eighteen Nd(1,1)Ca4Nd8 cuboctahedra; faces with eight equivalent Ca(1)Nd12 cuboctahedra; and faces with twelve Nd(1,1)Ca4Nd8 cuboctahedra. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded to four equivalent Ca(1) and eight Nd(1,1) atoms to form NdCa4Nd8 cuboctahedra that share corners with four equivalent Ca(1)Nd12 cuboctahedra; corners with fourteen Nd(1,1)Ca4Nd8 cuboctahedra; edges with six equivalent Ca(1)Nd12 cuboctahedra; edges with twelve Nd(1,1)Ca4Nd8 cuboctahedra; faces with four equivalent Ca(1)Nd12 cuboctahedra; and faces with sixteen Nd(1,1)Ca4Nd8 cuboctahedra. In the second Nd site, Nd(1) is bonded to four equivalent Ca(1) and eight Nd(1,1) atoms to form NdCa4Nd8 cuboctahedra that share corners with four equivalent Ca(1)Nd12 cuboctahedra; corners with fourteen Nd(1,1)Ca4Nd8 cuboctahedra; edges with six equivalent Ca(1)Nd12 cuboctahedra; edges with twelve Nd(1,1)Ca4Nd8 cuboctahedra; faces with four equivalent Ca(1)Nd12 cuboctahedra; and faces with sixteen Nd(1,1)Ca4Nd8 cuboctahedra. is represented by the CIF file [CIF]
data_CaNd3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.483
_cell_length_b   7.483
_cell_length_c   6.012
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   291.571
_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  0.333  0.667  0.750  1.0
  Ca  Ca1  1  0.667  0.333  0.250  1.0
  Nd  Nd2  1  0.164  0.328  0.250  1.0
  Nd  Nd3  1  0.672  0.836  0.250  1.0
  Nd  Nd4  1  0.164  0.836  0.250  1.0
  Nd  Nd5  1  0.836  0.672  0.750  1.0
  Nd  Nd6  1  0.328  0.164  0.750  1.0
  Nd  Nd7  1  0.836  0.164  0.750  1.0
[/CIF]
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