data_CoBi2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.24
_cell_length_b   5.24
_cell_length_c   5.24
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CoBi2Br
_chemical_formula_sum   'Co1 Bi2 Br1'
_cell_volume   101.69
_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
  Bi  Bi0  1  0.85  0.85  0.85  1.0
  Bi  Bi1  1  0.7  0.7  0.7  1.0
  Br  Br2  1  0.56  0.56  0.56  1.0

data_CoBi2Br
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.24
_cell_length_b   5.24
_cell_length_c   12.83
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CoBi2Br
_chemical_formula_sum   'Co3 Bi6 Br3'
_cell_volume   305.07
_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
  Bi  Bi1  3  0.0  0.0  0.15  1.0
  Bi  Bi2  3  0.0  0.0  0.3  1.0
  Br  Br3  3  0.0  0.0  0.44  1.0

Co Bi Bi Br
CoBi2Br crystallizes in the trigonal R3m space group. Co(1) is bonded in a distorted single-bond geometry to one Bi(1) atom. The Co(1)-Bi(1) bond length is 1.90 Å. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded to one Co(1), one Bi(2), and three equivalent Br(1) atoms to form distorted corner-sharing BiCoBiBr3 trigonal bipyramids. The Bi(1)-Bi(2) bond length is 1.90 Å. All Bi(1)-Br(1) bond lengths are 3.06 Å. In the second Bi site, Bi(2) is bonded in a distorted single-bond geometry to one Bi(1) and one Br(1) atom. The Bi(2)-Br(1) bond length is 1.90 Å. Br(1) is bonded in a distorted single-bond geometry to one Bi(2) and three equivalent Bi(1) atoms.