data_B3F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.44
_cell_length_b   3.44
_cell_length_c   3.44
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   B3F
_chemical_formula_sum   'B3 F1'
_cell_volume   28.9
_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  0.65  0.65  0.65  1.0
  B  B1  1  0.22  0.22  0.22  1.0
  B  B2  1  0.0  0.0  0.0  1.0
  F  F3  1  0.44  0.44  0.44  1.0

data_B3F
_symmetry_space_group_name_H-M   R3m
_cell_length_a   3.44
_cell_length_b   3.44
_cell_length_c   8.44
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   B3F
_chemical_formula_sum   'B9 F3'
_cell_volume   86.71
_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  3  0.0  0.0  0.0  1.0
  B  B1  3  0.0  0.0  0.35  1.0
  B  B2  3  0.0  0.0  0.78  1.0
  F  F3  3  0.0  0.0  0.56  1.0

B B B F
B B B F 0 3 o o o 0 3 o o + 0 3 + o o 0 3 o + o 0 1 o o + 0 1 o + o 0 1 + o o 0 2 o + + 0 2 + o + 0 2 + + o 1 2 o o o 1 2 o o + 1 2 + o o 1 2 o + o 1 3 o - o 1 3 - o o 1 3 o o - 1 3 o o o 2 3 - o o 2 3 o - o 2 3 o o - 
FB3 is alpha bismuth trifluoride structured and crystallizes in the trigonal R3m space group. There are three inequivalent B sites. In the first B site, B(1) is bonded in a single-bond geometry to three equivalent B(3) and one F(1) atom. All B(1)-B(3) bond lengths are 1.99 Å. The B(1)-F(1) bond length is 1.84 Å. In the second B site, B(2) is bonded in a single-bond geometry to four equivalent B(3) and one F(1) atom. There is one shorter (1.84 Å) and three longer (2.21 Å) B(2)-B(3) bond lengths. The B(2)-F(1) bond length is 1.84 Å. In the third B site, B(3) is bonded in a 10-coordinate geometry to three equivalent B(1), four equivalent B(2), and three equivalent F(1) atoms. All B(3)-F(1) bond lengths are 2.17 Å. F(1) is bonded in a linear geometry to one B(1), one B(2), and three equivalent B(3) atoms.