data_Fe4CuRh
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.72
_cell_length_b   4.72
_cell_length_c   4.72
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe4CuRh
_chemical_formula_sum   'Fe4 Cu1 Rh1'
_cell_volume   74.51
_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
  Fe  Fe1  1  0.18  0.18  0.5  1.0
  Fe  Fe2  1  0.18  0.5  0.18  1.0
  Fe  Fe3  1  0.5  0.18  0.18  1.0
  Fe  Fe4  1  0.5  0.5  0.5  1.0
  Cu  Cu0  1  0.0  0.0  0.0  1.0
  Rh  Rh5  1  0.01  0.01  0.01  1.0

data_Fe4CuRh
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.72
_cell_length_b   4.72
_cell_length_c   11.57
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Fe4CuRh
_chemical_formula_sum   'Fe12 Cu3 Rh3'
_cell_volume   223.54
_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
  Fe  Fe0  9  0.11  0.21  0.71  1.0
  Fe  Fe1  3  0.0  0.0  0.5  1.0
  Cu  Cu2  3  0.0  0.0  0.0  1.0
  Rh  Rh3  3  0.0  0.0  0.99  1.0

Fe Fe Fe Fe Cu Rh
Fe Fe Fe Fe Cu Rh 0 2 o o o 0 1 o o o 0 3 o o o 0 3 o - o 0 3 - o o 1 2 o o o 1 3 o o o 1 3 o o - 1 3 - o o 2 3 o o o 2 3 o o - 2 3 o - o 3 5 o o + 3 5 o + o 3 5 + o o 4 5 o o o 
Fe4RhCu crystallizes in the trigonal R3m space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 3-coordinate geometry to two equivalent Fe(1), three equivalent Fe(2), and one Cu(1) atom. Both Fe(1)-Fe(1) bond lengths are 1.52 Å. There is one shorter (2.63 Å) and two longer (2.78 Å) Fe(1)-Fe(2) bond lengths. The Fe(1)-Cu(1) bond length is 1.93 Å. In the second Fe site, Fe(2) is bonded in a 12-coordinate geometry to nine equivalent Fe(1) and three equivalent Rh(1) atoms. All Fe(2)-Rh(1) bond lengths are 3.28 Å. Rh(1) is bonded in a single-bond geometry to three equivalent Fe(2) and one Cu(1) atom. The Rh(1)-Cu(1) bond length is 0.11 Å. Cu(1) is bonded in a single-bond geometry to three equivalent Fe(1) and one Rh(1) atom.