data_Co4SeBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.01
_cell_length_b   5.01
_cell_length_c   5.01
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Co4SeBr
_chemical_formula_sum   'Co4 Se1 Br1'
_cell_volume   89.07
_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  Co1  1  0.66  0.66  0.43  1.0
  Co  Co2  1  0.66  0.43  0.66  1.0
  Co  Co3  1  0.43  0.66  0.66  1.0
  Co  Co4  1  0.43  0.43  0.43  1.0
  Se  Se5  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.77  0.77  0.77  1.0

data_Co4SeBr
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.01
_cell_length_b   5.01
_cell_length_c   12.28
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Co4SeBr
_chemical_formula_sum   'Co12 Se3 Br3'
_cell_volume   267.21
_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  9  0.15  0.07  0.42  1.0
  Co  Co1  3  0.0  0.0  0.57  1.0
  Se  Se2  3  0.0  0.0  0.0  1.0
  Br  Br3  3  0.0  0.0  0.23  1.0

Co Co Co Co Se Br
Co4SeBr crystallizes in the trigonal R3m space group. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded in a 6-coordinate geometry to one Co(2), two equivalent Co(1), one Se(1), and two equivalent Br(1) atoms. The Co(1)-Co(2) bond length is 1.93 Å. Both Co(1)-Co(1) bond lengths are 1.12 Å. The Co(1)-Se(1) bond length is 2.48 Å. There is one shorter (2.43 Å) and one longer (2.85 Å) Co(1)-Br(1) bond length. In the second Co site, Co(2) is bonded in a 9-coordinate geometry to three equivalent Co(1), three equivalent Se(1), and three equivalent Br(1) atoms. All Co(2)-Se(1) bond lengths are 3.14 Å. All Co(2)-Br(1) bond lengths are 2.89 Å. Se(1) is bonded in a 3-coordinate geometry to three equivalent Co(1), three equivalent Co(2), and one Br(1) atom. The Se(1)-Br(1) bond length is 2.80 Å. Br(1) is bonded in a 10-coordinate geometry to three equivalent Co(2), six equivalent Co(1), and one Se(1) atom.