data_CoAsBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.48
_cell_length_b   4.48
_cell_length_c   4.48
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CoAsBr
_chemical_formula_sum   'Co1 As1 Br1'
_cell_volume   63.45
_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  0.0  0.0  0.0  1.0
  As  As0  1  0.17  0.17  0.17  1.0
  Br  Br1  1  0.58  0.58  0.58  1.0

data_CoAsBr
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.48
_cell_length_b   4.48
_cell_length_c   10.97
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CoAsBr
_chemical_formula_sum   'Co3 As3 Br3'
_cell_volume   190.34
_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
  As  As1  3  0.0  0.0  0.83  1.0
  Br  Br2  3  0.0  0.0  0.42  1.0

Co As Br
CoAsBr crystallizes in the trigonal R3m space group. Co(1) is bonded to one As(1) and three equivalent Br(1) atoms to form distorted CoAsBr3 tetrahedra that share corners with three equivalent As(1)CoBr3 tetrahedra, corners with six equivalent Co(1)AsBr3 tetrahedra, and edges with three equivalent As(1)CoBr3 tetrahedra. The Co(1)-As(1) bond length is 1.82 Å. All Co(1)-Br(1) bond lengths are 2.74 Å. As(1) is bonded to one Co(1) and three equivalent Br(1) atoms to form distorted AsCoBr3 tetrahedra that share corners with three equivalent Co(1)AsBr3 tetrahedra, corners with six equivalent As(1)CoBr3 tetrahedra, and edges with three equivalent Co(1)AsBr3 tetrahedra. All As(1)-Br(1) bond lengths are 2.74 Å. Br(1) is bonded in a 6-coordinate geometry to three equivalent Co(1) and three equivalent As(1) atoms.