data_B4MoRh
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.21
_cell_length_b   4.21
_cell_length_c   4.21
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   B4MoRh
_chemical_formula_sum   'B4 Mo1 Rh1'
_cell_volume   52.87
_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
  B  B0  1  0.72  0.23  0.72  1.0
  B  B1  1  0.23  0.72  0.72  1.0
  B  B2  1  0.23  0.23  0.23  1.0
  B  B3  1  0.72  0.72  0.23  1.0
  Mo  Mo4  1  0.0  0.0  0.0  1.0
  Rh  Rh5  1  0.47  0.47  0.47  1.0

data_B4MoRh
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.21
_cell_length_b   4.21
_cell_length_c   10.32
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   B4MoRh
_chemical_formula_sum   'B12 Mo3 Rh3'
_cell_volume   158.61
_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
  B  B0  9  0.17  0.34  0.11  1.0
  B  B1  3  0.0  0.0  0.77  1.0
  Mo  Mo2  3  0.0  0.0  0.0  1.0
  Rh  Rh3  3  0.0  0.0  0.53  1.0

B B B B Mo Rh
B B B B Mo Rh 0 5 o o o 0 4 + o + 0 2 + o o 0 2 o o + 1 4 o + + 1 5 o o o 1 2 o + o 1 2 o o + 2 4 o o o 2 3 - o o 2 3 o - o 2 5 o o o 3 5 o o o 3 4 + + o 
MoRhB4 crystallizes in the trigonal R3m space group. Mo(1) is bonded in a 3-coordinate geometry to one B(2) and three equivalent B(1) atoms. The Mo(1)-B(2) bond length is 2.42 Å. All Mo(1)-B(1) bond lengths are 1.66 Å. Rh(1) is bonded in a 3-coordinate geometry to one B(2) and three equivalent B(1) atoms. The Rh(1)-B(2) bond length is 2.42 Å. All Rh(1)-B(1) bond lengths are 1.52 Å. There are two inequivalent B sites. In the first B site, B(1) is bonded in a distorted linear geometry to one Mo(1), one Rh(1), and two equivalent B(2) atoms. Both B(1)-B(2) bond lengths are 2.11 Å. In the second B site, B(2) is bonded to one Mo(1), one Rh(1), and six equivalent B(1) atoms to form distorted corner-sharing BB6MoRh hexagonal bipyramids.