data_CoBBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.04
_cell_length_b   4.04
_cell_length_c   4.04
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CoBBr
_chemical_formula_sum   'Co1 B1 Br1'
_cell_volume   46.66
_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
  Co  Co2  1  0.86  0.86  0.86  1.0
  B  B0  1  0.0  0.0  0.0  1.0
  Br  Br1  1  0.43  0.43  0.43  1.0

data_CoBBr
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.04
_cell_length_b   4.04
_cell_length_c   9.9
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CoBBr
_chemical_formula_sum   'Co3 B3 Br3'
_cell_volume   139.99
_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
  Co  Co0  3  0.0  0.0  0.14  1.0
  B  B1  3  0.0  0.0  0.0  1.0
  Br  Br2  3  0.0  0.0  0.57  1.0

Co B Br
Co B Br 0 1 + + + 0 2 + o o 0 2 o + o 0 2 o o + 1 2 o o - 1 2 o - o 1 2 - o o 
CoBBr crystallizes in the trigonal R3m space group. Co(1) is bonded to one B(1) and three equivalent Br(1) atoms to form CoBBr3 tetrahedra that share corners with three equivalent B(1)CoBr3 tetrahedra, corners with six equivalent Co(1)BBr3 tetrahedra, and edges with three equivalent B(1)CoBr3 tetrahedra. The Co(1)-B(1) bond length is 1.41 Å. All Co(1)-Br(1) bond lengths are 2.52 Å. B(1) is bonded to one Co(1) and three equivalent Br(1) atoms to form BCoBr3 tetrahedra that share corners with three equivalent Co(1)BBr3 tetrahedra, corners with six equivalent B(1)CoBr3 tetrahedra, and edges with three equivalent Co(1)BBr3 tetrahedra. All B(1)-Br(1) bond lengths are 2.52 Å. Br(1) is bonded in a 6-coordinate geometry to three equivalent Co(1) and three equivalent B(1) atoms.