data_TmCdCu4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.06
_cell_length_b   5.06
_cell_length_c   5.06
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TmCdCu4
_chemical_formula_sum   'Tm1 Cd1 Cu4'
_cell_volume   91.47
_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
  Tm  Tm5  1  0.36  0.36  0.36  1.0
  Cd  Cd0  1  0.0  0.0  0.0  1.0
  Cu  Cu1  1  0.68  0.68  0.68  1.0
  Cu  Cu2  1  0.68  0.48  0.48  1.0
  Cu  Cu3  1  0.48  0.68  0.48  1.0
  Cu  Cu4  1  0.48  0.48  0.68  1.0

data_TmCdCu4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.06
_cell_length_b   5.06
_cell_length_c   12.39
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TmCdCu4
_chemical_formula_sum   'Tm3 Cd3 Cu12'
_cell_volume   274.41
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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
  Tm  Tm0  3  0.0  0.0  0.64  1.0
  Cd  Cd1  3  0.0  0.0  -0.0  1.0
  Cu  Cu2  9  0.07  0.13  0.46  1.0
  Cu  Cu3  3  0.0  0.0  0.32  1.0

Tm Cd Cu Cu Cu Cu
TmCu4Cd crystallizes in the trigonal R3m space group. Tm(1) is bonded to three equivalent Cu(1), six equivalent Cu(2), and three equivalent Cd(1) atoms to form a mixture of distorted corner and edge-sharing TmCd3Cu9 cuboctahedra. All Tm(1)-Cu(1) bond lengths are 2.93 Å. There are three shorter (2.29 Å) and three longer (3.02 Å) Tm(1)-Cu(2) bond lengths. All Tm(1)-Cd(1) bond lengths are 2.94 Å. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a distorted q6 geometry to three equivalent Tm(1), three equivalent Cu(2), and three equivalent Cd(1) atoms. All Cu(1)-Cu(2) bond lengths are 1.77 Å. All Cu(1)-Cd(1) bond lengths are 2.92 Å. In the second Cu site, Cu(2) is bonded in a 2-coordinate geometry to two equivalent Tm(1), one Cu(1), and two equivalent Cu(2) atoms. Both Cu(2)-Cu(2) bond lengths are 1.02 Å. Cd(1) is bonded in a 6-coordinate geometry to three equivalent Tm(1) and three equivalent Cu(1) atoms.