The material described by Tm3Nd is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Tm sites. In the first Tm site, Tm(1) is bonded to eight Tm(1,1) and four equivalent Nd(1) atoms to form TmNd4Tm8 cuboctahedra that share corners with four equivalent Nd(1)Tm12 cuboctahedra; corners with fourteen Tm(1,1)Nd4Tm8 cuboctahedra; edges with six equivalent Nd(1)Tm12 cuboctahedra; edges with twelve Tm(1,1)Nd4Tm8 cuboctahedra; faces with four equivalent Nd(1)Tm12 cuboctahedra; and faces with sixteen Tm(1,1)Nd4Tm8 cuboctahedra. In the second Tm site, Tm(1) is bonded to eight Tm(1,1) and four equivalent Nd(1) atoms to form TmNd4Tm8 cuboctahedra that share corners with four equivalent Nd(1)Tm12 cuboctahedra; corners with fourteen Tm(1,1)Nd4Tm8 cuboctahedra; edges with six equivalent Nd(1)Tm12 cuboctahedra; edges with twelve Tm(1,1)Nd4Tm8 cuboctahedra; faces with four equivalent Nd(1)Tm12 cuboctahedra; and faces with sixteen Tm(1,1)Nd4Tm8 cuboctahedra. Nd(1) is bonded to twelve Tm(1,1) atoms to form NdTm12 cuboctahedra that share corners with six equivalent Nd(1)Tm12 cuboctahedra; corners with twelve Tm(1,1)Nd4Tm8 cuboctahedra; edges with eighteen Tm(1,1)Nd4Tm8 cuboctahedra; faces with eight equivalent Nd(1)Tm12 cuboctahedra; and faces with twelve Tm(1,1)Nd4Tm8 cuboctahedra. is represented by the CIF card [CIF]
data_NdTm3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.189
_cell_length_b   7.189
_cell_length_c   5.735
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   256.671
_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
  Nd  Nd0  1  0.667  0.333  0.250  1.0
  Nd  Nd1  1  0.333  0.667  0.750  1.0
  Tm  Tm2  1  0.836  0.164  0.750  1.0
  Tm  Tm3  1  0.329  0.164  0.750  1.0
  Tm  Tm4  1  0.836  0.671  0.750  1.0
  Tm  Tm5  1  0.164  0.836  0.250  1.0
  Tm  Tm6  1  0.671  0.836  0.250  1.0
  Tm  Tm7  1  0.164  0.329  0.250  1.0
[/CIF]
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The material described by Tm3Nd is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Tm sites. In the first Tm site, Tm(1) is bonded to eight Tm(1,1) and four equivalent Nd(1) atoms to form TmNd4Tm8 cuboctahedra that share corners with four equivalent Nd(1)Tm12 cuboctahedra; corners with fourteen Tm(1,1)Nd4Tm8 cuboctahedra; edges with six equivalent Nd(1)Tm12 cuboctahedra; edges with twelve Tm(1,1)Nd4Tm8 cuboctahedra; faces with four equivalent Nd(1)Tm12 cuboctahedra; and faces with sixteen Tm(1,1)Nd4Tm8 cuboctahedra. In the second Tm site, Tm(1) is bonded to eight Tm(1,1) and four equivalent Nd(1) atoms to form TmNd4Tm8 cuboctahedra that share corners with four equivalent Nd(1)Tm12 cuboctahedra; corners with fourteen Tm(1,1)Nd4Tm8 cuboctahedra; edges with six equivalent Nd(1)Tm12 cuboctahedra; edges with twelve Tm(1,1)Nd4Tm8 cuboctahedra; faces with four equivalent Nd(1)Tm12 cuboctahedra; and faces with sixteen Tm(1,1)Nd4Tm8 cuboctahedra. Nd(1) is bonded to twelve Tm(1,1) atoms to form NdTm12 cuboctahedra that share corners with six equivalent Nd(1)Tm12 cuboctahedra; corners with twelve Tm(1,1)Nd4Tm8 cuboctahedra; edges with eighteen Tm(1,1)Nd4Tm8 cuboctahedra; faces with eight equivalent Nd(1)Tm12 cuboctahedra; and faces with twelve Tm(1,1)Nd4Tm8 cuboctahedra. is represented by the CIF card [CIF]
data_NdTm3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.189
_cell_length_b   7.189
_cell_length_c   5.735
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   256.671
_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
  Nd  Nd0  1  0.667  0.333  0.250  1.0
  Nd  Nd1  1  0.333  0.667  0.750  1.0
  Tm  Tm2  1  0.836  0.164  0.750  1.0
  Tm  Tm3  1  0.329  0.164  0.750  1.0
  Tm  Tm4  1  0.836  0.671  0.750  1.0
  Tm  Tm5  1  0.164  0.836  0.250  1.0
  Tm  Tm6  1  0.671  0.836  0.250  1.0
  Tm  Tm7  1  0.164  0.329  0.250  1.0
[/CIF]
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