data_Co2AgBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.5
_cell_length_b   4.5
_cell_length_c   4.5
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Co2AgBr
_chemical_formula_sum   'Co2 Ag1 Br1'
_cell_volume   64.55
_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  0.59  0.59  0.59  1.0
  Co  Co3  1  0.0  0.0  0.0  1.0
  Ag  Ag0  1  0.78  0.78  0.78  1.0
  Br  Br1  1  0.18  0.18  0.18  1.0

data_Co2AgBr
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.5
_cell_length_b   4.5
_cell_length_c   11.03
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Co2AgBr
_chemical_formula_sum   'Co6 Ag3 Br3'
_cell_volume   193.65
_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
  Co  Co1  3  0.0  0.0  0.41  1.0
  Ag  Ag2  3  0.0  0.0  0.22  1.0
  Br  Br3  3  0.0  0.0  0.82  1.0

Co Co Ag Br
Co2AgBr crystallizes in the trigonal R3m space group. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one Ag(1) and three equivalent Br(1) atoms to form distorted corner-sharing CoAgBr3 tetrahedra. The Co(1)-Ag(1) bond length is 2.03 Å. All Co(1)-Br(1) bond lengths are 2.73 Å. In the second Co site, Co(2) is bonded in a single-bond geometry to one Ag(1) and one Br(1) atom. The Co(2)-Ag(1) bond length is 2.47 Å. The Co(2)-Br(1) bond length is 2.03 Å. Ag(1) is bonded in a 5-coordinate geometry to one Co(1), one Co(2), and three equivalent Br(1) atoms. All Ag(1)-Br(1) bond lengths are 2.73 Å. Br(1) is bonded in a distorted single-bond geometry to one Co(2), three equivalent Co(1), and three equivalent Ag(1) atoms.