data_YRhBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.98
_cell_length_b   4.98
_cell_length_c   4.98
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YRhBr2
_chemical_formula_sum   'Y1 Rh1 Br2'
_cell_volume   87.25
_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
  Y  Y3  1  0.52  0.52  0.52  1.0
  Rh  Rh2  1  0.76  0.76  0.76  1.0
  Br  Br0  1  0.28  0.28  0.28  1.0
  Br  Br1  1  0.0  0.0  0.0  1.0

data_YRhBr2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.98
_cell_length_b   4.98
_cell_length_c   12.19
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   YRhBr2
_chemical_formula_sum   'Y3 Rh3 Br6'
_cell_volume   261.76
_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
  Y  Y0  3  0.0  0.0  0.48  1.0
  Rh  Rh1  3  0.0  0.0  0.24  1.0
  Br  Br2  3  0.0  0.0  0.0  1.0
  Br  Br3  3  0.0  0.0  0.72  1.0

Y Rh Br Br
Y Rh Br Br 0 2 o o o 0 2 o o + 0 2 + o o 0 2 o + o 0 1 o - o 0 1 - o o 0 1 o o - 0 1 o o o 0 3 o + + 0 3 + o + 0 3 + + o 1 3 + o + 1 3 o + + 1 3 + + o 1 3 + + + 1 2 o o + 1 2 o + o 1 2 + o o 2 3 o o o 2 3 o o + 2 3 o + o 2 3 + o o 
YRhBr2 crystallizes in the trigonal R3m space group. Y(1) is bonded in a 8-coordinate geometry to four equivalent Rh(1), four equivalent Br(1), and six equivalent Br(2) atoms. There is one shorter (2.92 Å) and three longer (3.09 Å) Y(1)-Rh(1) bond lengths. There is one shorter (2.92 Å) and three longer (3.09 Å) Y(1)-Br(1) bond lengths. There are three shorter (3.38 Å) and three longer (3.67 Å) Y(1)-Br(2) bond lengths. Rh(1) is bonded in a body-centered cubic geometry to four equivalent Y(1) and four equivalent Br(2) atoms. There is one shorter (2.92 Å) and three longer (3.09 Å) Rh(1)-Br(2) bond lengths. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded to four equivalent Y(1) and three equivalent Br(2) atoms to form a mixture of distorted corner and edge-sharing BrY4Br3 tetrahedra. All Br(1)-Br(2) bond lengths are 2.95 Å. In the second Br site, Br(2) is bonded in a 13-coordinate geometry to six equivalent Y(1), four equivalent Rh(1), and three equivalent Br(1) atoms.