data_CuRh4Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.14
_cell_length_b   5.14
_cell_length_c   5.14
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuRh4Se
_chemical_formula_sum   'Cu1 Rh4 Se1'
_cell_volume   95.87
_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
  Cu  Cu0  1  0.0  0.0  0.0  1.0
  Rh  Rh1  1  0.54  0.54  0.72  1.0
  Rh  Rh2  1  0.54  0.72  0.54  1.0
  Rh  Rh3  1  0.72  0.54  0.54  1.0
  Rh  Rh4  1  0.72  0.72  0.72  1.0
  Se  Se5  1  0.45  0.45  0.45  1.0

data_CuRh4Se
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.14
_cell_length_b   5.14
_cell_length_c   12.58
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CuRh4Se
_chemical_formula_sum   'Cu3 Rh12 Se3'
_cell_volume   287.62
_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
  Cu  Cu0  3  0.0  0.0  0.0  1.0
  Rh  Rh1  9  0.06  0.12  0.4  1.0
  Rh  Rh2  3  0.0  0.0  0.28  1.0
  Se  Se3  3  0.0  0.0  0.55  1.0

Cu Rh Rh Rh Rh Se
Rh4CuSe crystallizes in the trigonal R3m space group. There are two inequivalent Rh sites. In the first Rh site, Rh(1) is bonded in a 2-coordinate geometry to one Rh(2), two equivalent Rh(1), two equivalent Cu(1), and one Se(1) atom. The Rh(1)-Rh(2) bond length is 1.61 Å. Both Rh(1)-Rh(1) bond lengths are 0.93 Å. Both Rh(1)-Cu(1) bond lengths are 2.85 Å. The Rh(1)-Se(1) bond length is 2.01 Å. In the second Rh site, Rh(2) is bonded in a 10-coordinate geometry to three equivalent Rh(1), four equivalent Cu(1), and three equivalent Se(1) atoms. There are three shorter (3.05 Å) and one longer (3.49 Å) Rh(2)-Cu(1) bond length. All Rh(2)-Se(1) bond lengths are 3.06 Å. Cu(1) is bonded in a 13-coordinate geometry to four equivalent Rh(2), six equivalent Rh(1), and three equivalent Se(1) atoms. All Cu(1)-Se(1) bond lengths are 3.30 Å. Se(1) is bonded in a 6-coordinate geometry to three equivalent Rh(1), three equivalent Rh(2), and three equivalent Cu(1) atoms.