data_Zn4BRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.87
_cell_length_b   4.87
_cell_length_c   4.87
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn4BRu
_chemical_formula_sum   'Zn4 B1 Ru1'
_cell_volume   81.48
_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
  Zn  Zn2  1  0.58  0.58  0.3  1.0
  Zn  Zn3  1  0.58  0.3  0.58  1.0
  Zn  Zn4  1  0.3  0.58  0.58  1.0
  Zn  Zn5  1  0.3  0.3  0.3  1.0
  B  B0  1  0.0  0.0  0.0  1.0
  Ru  Ru1  1  0.72  0.72  0.72  1.0

data_Zn4BRu
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.87
_cell_length_b   4.87
_cell_length_c   11.92
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Zn4BRu
_chemical_formula_sum   'Zn12 B3 Ru3'
_cell_volume   244.45
_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
  Zn  Zn0  9  0.19  0.09  0.51  1.0
  Zn  Zn1  3  0.0  0.0  0.7  1.0
  B  B2  3  0.0  0.0  0.0  1.0
  Ru  Ru3  3  0.0  0.0  0.28  1.0

Zn Zn Zn Zn B Ru
RuZn4B crystallizes in the trigonal R3m space group. Ru(1) is bonded in a 3-coordinate geometry to three equivalent Zn(1), three equivalent Zn(2), and three equivalent B(1) atoms. All Ru(1)-Zn(1) bond lengths are 2.35 Å. All Ru(1)-Zn(2) bond lengths are 3.00 Å. All Ru(1)-B(1) bond lengths are 2.88 Å. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a 3-coordinate geometry to one Ru(1), two equivalent Zn(1), and three equivalent Zn(2) atoms. Both Zn(1)-Zn(1) bond lengths are 1.38 Å. There is one shorter (2.38 Å) and two longer (3.05 Å) Zn(1)-Zn(2) bond lengths. In the second Zn site, Zn(2) is bonded in a 15-coordinate geometry to three equivalent Ru(1), nine equivalent Zn(1), and three equivalent B(1) atoms. All Zn(2)-B(1) bond lengths are 2.84 Å. B(1) is bonded in a 6-coordinate geometry to three equivalent Ru(1) and three equivalent Zn(2) atoms.