data_ZrRh2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.56
_cell_length_b   4.56
_cell_length_c   4.56
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrRh2Se
_chemical_formula_sum   'Zr1 Rh2 Se1'
_cell_volume   67.03
_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
  Zr  Zr3  1  0.61  0.61  0.61  1.0
  Rh  Rh0  1  0.22  0.22  0.22  1.0
  Rh  Rh1  1  0.84  0.84  0.84  1.0
  Se  Se2  1  0.0  0.0  0.0  1.0

data_ZrRh2Se
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.56
_cell_length_b   4.56
_cell_length_c   11.17
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   ZrRh2Se
_chemical_formula_sum   'Zr3 Rh6 Se3'
_cell_volume   201.1
_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
  Zr  Zr0  3  0.0  0.0  0.39  1.0
  Rh  Rh1  3  0.0  0.0  0.16  1.0
  Rh  Rh2  3  0.0  0.0  0.78  1.0
  Se  Se3  3  0.0  0.0  0.0  1.0

Zr Rh Rh Se
Zr Rh Rh Se 0 2 o - o 0 2 - o o 0 2 o o - 0 2 o o o 0 1 o o + 0 1 o + o 0 1 + o o 0 3 o + + 0 3 + o + 0 3 + + o 1 3 o o o 1 3 o o + 1 3 + o o 1 3 o + o 1 2 - - o 1 2 - o - 1 2 o - - 2 3 + + + 
ZrRh2Se crystallizes in the trigonal R3m space group. Zr(1) is bonded in a 10-coordinate geometry to three equivalent Rh(1), four equivalent Rh(2), and three equivalent Se(1) atoms. All Zr(1)-Rh(1) bond lengths are 2.70 Å. There is one shorter (2.50 Å) and three longer (2.90 Å) Zr(1)-Rh(2) bond lengths. All Zr(1)-Se(1) bond lengths are 2.70 Å. There are two inequivalent Rh sites. In the first Rh site, Rh(1) is bonded to three equivalent Zr(1) and one Se(1) atom to form distorted corner-sharing RhZr3Se tetrahedra. The Rh(1)-Se(1) bond length is 2.50 Å. In the second Rh site, Rh(2) is bonded in a distorted linear geometry to four equivalent Zr(1) and one Se(1) atom. The Rh(2)-Se(1) bond length is 1.83 Å. Se(1) is bonded in a 1-coordinate geometry to three equivalent Zr(1), one Rh(1), and one Rh(2) atom.