data_CoB2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.96
_cell_length_b   3.96
_cell_length_c   3.96
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CoB2Br
_chemical_formula_sum   'Co1 B2 Br1'
_cell_volume   43.88
_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  Co3  1  0.0  0.0  0.0  1.0
  B  B0  1  0.2  0.2  0.2  1.0
  B  B1  1  0.4  0.4  0.4  1.0
  Br  Br2  1  0.8  0.8  0.8  1.0

data_CoB2Br
_symmetry_space_group_name_H-M   R3m
_cell_length_a   3.96
_cell_length_b   3.96
_cell_length_c   9.7
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CoB2Br
_chemical_formula_sum   'Co3 B6 Br3'
_cell_volume   131.63
_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  0.0  1.0
  B  B1  3  0.0  0.0  0.6  1.0
  B  B2  3  0.0  0.0  0.8  1.0
  Br  Br3  3  0.0  0.0  0.2  1.0

Co B B Br
Co B B Br 0 3 - - - 0 3 - o - 0 3 o - - 0 3 - - o 0 2 - o o 0 2 o - o 0 2 o o - 0 1 o o o 1 3 - - o 1 3 - o - 1 3 o - - 1 2 o o o 1 2 o o - 1 2 - o o 1 2 o - o 2 3 - o o 2 3 o - o 2 3 o o - 
CoB2Br crystallizes in the trigonal R3m space group. Co(1) is bonded in a 2-coordinate geometry to one B(1), three equivalent B(2), and one Br(1) atom. The Co(1)-B(1) bond length is 1.93 Å. All Co(1)-B(2) bond lengths are 2.37 Å. The Co(1)-Br(1) bond length is 1.95 Å. There are two inequivalent B sites. In the first B site, B(1) is bonded in a 5-coordinate geometry to one Co(1), one B(2), and three equivalent Br(1) atoms. The B(1)-B(2) bond length is 1.95 Å. All B(1)-Br(1) bond lengths are 2.37 Å. In the second B site, B(2) is bonded in a 7-coordinate geometry to three equivalent Co(1), one B(1), and three equivalent Br(1) atoms. All B(2)-Br(1) bond lengths are 2.37 Å. Br(1) is bonded in a 1-coordinate geometry to one Co(1), three equivalent B(1), and three equivalent B(2) atoms.