data_YVB4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.45
_cell_length_b   4.45
_cell_length_c   4.45
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YVB4
_chemical_formula_sum   'Y1 V1 B4'
_cell_volume   62.48
_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
  Y  Y5  1  0.72  0.72  0.72  1.0
  V  V4  1  0.0  0.0  0.0  1.0
  B  B0  1  0.09  0.21  0.09  1.0
  B  B1  1  0.21  0.09  0.09  1.0
  B  B2  1  0.21  0.21  0.21  1.0
  B  B3  1  0.09  0.09  0.21  1.0

data_YVB4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.45
_cell_length_b   4.45
_cell_length_c   10.91
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   YVB4
_chemical_formula_sum   'Y3 V3 B12'
_cell_volume   187.43
_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  0.28  1.0
  V  V1  3  0.0  0.0  0.0  1.0
  B  B2  9  0.04  0.08  0.87  1.0
  B  B3  3  0.0  0.0  0.79  1.0

Y V B B B B
Y V B B B B 0 5 o + + 0 5 + o + 0 5 + + o 0 4 o + + 0 4 + o + 0 4 + + o 0 3 o + + 0 3 + o + 0 3 + + o 0 2 o + + 0 2 + o + 0 2 + + o 0 1 o + + 0 1 + o + 0 1 + + o 0 1 + + + 1 5 o o o 1 3 o o o 1 2 o o o 2 5 o o o 2 3 o o o 2 4 o o o 3 5 o o o 3 4 o o o 4 5 o o o 
YVB4 crystallizes in the trigonal R3m space group. Y(1) is bonded in a distorted trigonal non-coplanar geometry to four equivalent V(1), three equivalent B(1), and three equivalent B(2) atoms. There are three shorter (2.65 Å) and one longer (3.01 Å) Y(1)-V(1) bond length. All Y(1)-B(1) bond lengths are 2.42 Å. All Y(1)-B(2) bond lengths are 3.27 Å. V(1) is bonded in a 10-coordinate geometry to four equivalent Y(1), three equivalent B(1), and three equivalent B(2) atoms. All V(1)-B(1) bond lengths are 1.45 Å. All V(1)-B(2) bond lengths are 2.92 Å. There are two inequivalent B sites. In the first B site, B(2) is bonded in a 9-coordinate geometry to three equivalent Y(1), three equivalent V(1), and three equivalent B(1) atoms. All B(2)-B(1) bond lengths are 0.87 Å. In the second B site, B(1) is bonded in a 5-coordinate geometry to one Y(1), one V(1), one B(2), and two equivalent B(1) atoms. Both B(1)-B(1) bond lengths are 0.50 Å.