data_TaCuRh4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.07
_cell_length_b   5.07
_cell_length_c   5.07
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaCuRh4
_chemical_formula_sum   'Ta1 Cu1 Rh4'
_cell_volume   92.23
_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
  Ta  Ta5  1  0.38  0.38  0.38  1.0
  Cu  Cu0  1  0.0  0.0  0.0  1.0
  Rh  Rh1  1  0.49  0.49  0.69  1.0
  Rh  Rh2  1  0.49  0.69  0.49  1.0
  Rh  Rh3  1  0.69  0.49  0.49  1.0
  Rh  Rh4  1  0.69  0.69  0.69  1.0

data_TaCuRh4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.07
_cell_length_b   5.07
_cell_length_c   12.42
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TaCuRh4
_chemical_formula_sum   'Ta3 Cu3 Rh12'
_cell_volume   276.69
_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
  Ta  Ta0  3  0.0  0.0  0.62  1.0
  Cu  Cu1  3  0.0  0.0  0.0  1.0
  Rh  Rh2  9  0.07  0.13  0.45  1.0
  Rh  Rh3  3  0.0  0.0  0.31  1.0

Ta Cu Rh Rh Rh Rh
Ta Cu Rh Rh Rh Rh 0 4 o o o 0 3 o o o 0 2 o o o 0 1 + o o 0 1 o + o 0 1 o o + 1 5 - - o 1 5 - o - 1 5 o - - 1 4 - - o 1 4 - o - 1 3 - - o 1 3 o - - 1 2 - o - 1 2 o - - 2 4 o o o 2 3 o o o 2 5 o o o 3 4 o o o 3 5 o o o 4 5 o o o 
TaRh4Cu crystallizes in the trigonal R3m space group. Ta(1) is bonded to three equivalent Rh(2), six equivalent Rh(1), and three equivalent Cu(1) atoms to form distorted TaCu3Rh9 cuboctahedra that share corners with three equivalent Cu(1)Ta3Rh9 cuboctahedra, corners with six equivalent Ta(1)Cu3Rh9 cuboctahedra, edges with three equivalent Cu(1)Ta3Rh9 cuboctahedra, edges with six equivalent Ta(1)Cu3Rh9 cuboctahedra, and faces with three equivalent Cu(1)Ta3Rh9 cuboctahedra. All Ta(1)-Rh(2) bond lengths are 2.95 Å. There are three shorter (2.23 Å) and three longer (3.07 Å) Ta(1)-Rh(1) bond lengths. All Ta(1)-Cu(1) bond lengths are 2.98 Å. There are two inequivalent Rh sites. In the first Rh site, Rh(2) is bonded in a distorted q6 geometry to three equivalent Ta(1), three equivalent Rh(1), and three equivalent Cu(1) atoms. All Rh(2)-Rh(1) bond lengths are 1.76 Å. All Rh(2)-Cu(1) bond lengths are 2.94 Å. In the second Rh site, Rh(1) is bonded in a 2-coordinate geometry to two equivalent Ta(1), one Rh(2), two equivalent Rh(1), and two equivalent Cu(1) atoms. Both Rh(1)-Rh(1) bond lengths are 1.02 Å. Both Rh(1)-Cu(1) bond lengths are 3.03 Å. Cu(1) is bonded to three equivalent Ta(1), three equivalent Rh(2), and six equivalent Rh(1) atoms to form distorted CuTa3Rh9 cuboctahedra that share corners with three equivalent Ta(1)Cu3Rh9 cuboctahedra, edges with three equivalent Ta(1)Cu3Rh9 cuboctahedra, faces with three equivalent Ta(1)Cu3Rh9 cuboctahedra, and faces with six equivalent Cu(1)Ta3Rh9 cuboctahedra.