data_Co2AgBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.44
_cell_length_b   4.44
_cell_length_c   4.44
_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   62.04
_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  0.71  0.71  0.71  1.0
  Co  Co3  1  0.57  0.57  0.57  1.0
  Ag  Ag0  1  0.14  0.14  0.14  1.0
  Br  Br1  1  0.0  0.0  0.0  1.0

data_Co2AgBr
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.44
_cell_length_b   4.44
_cell_length_c   10.88
_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   186.11
_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  0.29  1.0
  Co  Co1  3  0.0  0.0  0.43  1.0
  Ag  Ag2  3  0.0  0.0  0.86  1.0
  Br  Br3  3  0.0  0.0  0.0  1.0

Co Co Ag Br
Co Co Ag Br 0 1 o o o 2 3 o o o 
Co2AgBr crystallizes in the trigonal R3m space group. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded in a 8-coordinate geometry to one Co(2), three equivalent Ag(1), and four equivalent Br(1) atoms. The Co(1)-Co(2) bond length is 1.55 Å. All Co(1)-Ag(1) bond lengths are 2.77 Å. There are three shorter (2.61 Å) and one longer (3.12 Å) Co(1)-Br(1) bond length. In the second Co site, Co(2) is bonded in a 7-coordinate geometry to one Co(1), three equivalent Ag(1), and three equivalent Br(1) atoms. All Co(2)-Ag(1) bond lengths are 2.77 Å. All Co(2)-Br(1) bond lengths are 2.77 Å. Ag(1) is bonded in a single-bond geometry to three equivalent Co(1), three equivalent Co(2), and one Br(1) atom. The Ag(1)-Br(1) bond length is 1.55 Å. Br(1) is bonded in a single-bond geometry to three equivalent Co(2), four equivalent Co(1), and one Ag(1) atom.