data_ZrBRh4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.1
_cell_length_b   5.1
_cell_length_c   5.1
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrBRh4
_chemical_formula_sum   'Zr1 B1 Rh4'
_cell_volume   93.82
_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  Zr5  1  0.41  0.41  0.41  1.0
  B  B0  1  0.0  0.0  0.0  1.0
  Rh  Rh1  1  0.51  0.51  0.7  1.0
  Rh  Rh2  1  0.51  0.7  0.51  1.0
  Rh  Rh3  1  0.7  0.51  0.51  1.0
  Rh  Rh4  1  0.7  0.7  0.7  1.0

data_ZrBRh4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.1
_cell_length_b   5.1
_cell_length_c   12.49
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   ZrBRh4
_chemical_formula_sum   'Zr3 B3 Rh12'
_cell_volume   281.47
_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  0.59  1.0
  B  B1  3  0.0  0.0  0.0  1.0
  Rh  Rh2  9  0.06  0.12  0.42  1.0
  Rh  Rh3  3  0.0  0.0  0.3  1.0

Zr B Rh Rh Rh Rh
Zr B 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 
ZrRh4B crystallizes in the trigonal R3m space group. Zr(1) is bonded in a 12-coordinate geometry to three equivalent Rh(2), six equivalent Rh(1), and three equivalent B(1) atoms. All Zr(1)-Rh(2) bond lengths are 3.00 Å. There are three shorter (2.14 Å) and three longer (3.18 Å) Zr(1)-Rh(1) bond lengths. All Zr(1)-B(1) bond lengths are 3.10 Å. There are two inequivalent Rh sites. In the first Rh site, Rh(2) is bonded in a 6-coordinate geometry to three equivalent Zr(1), three equivalent Rh(1), and three equivalent B(1) atoms. All Rh(2)-Rh(1) bond lengths are 1.62 Å. All Rh(2)-B(1) bond lengths are 2.97 Å. In the second Rh site, Rh(1) is bonded in a 2-coordinate geometry to two equivalent Zr(1), one Rh(2), two equivalent Rh(1), and two equivalent B(1) atoms. Both Rh(1)-Rh(1) bond lengths are 0.94 Å. Both Rh(1)-B(1) bond lengths are 2.94 Å. B(1) is bonded in a distorted trigonal non-coplanar geometry to three equivalent Zr(1), three equivalent Rh(2), and six equivalent Rh(1) atoms.