data_CdSeBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.12
_cell_length_b   4.19
_cell_length_c   5.35
_cell_angle_alpha   90.0
_cell_angle_beta   95.53
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdSeBr2
_chemical_formula_sum   'Cd1 Se1 Br2'
_cell_volume   114.18
_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
  Cd  Cd2  1  0.3  0.0  0.66  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.95  0.09  0.94  1.0
  Br  Br1  1  0.66  0.09  0.38  1.0

data_CdSeBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.19
_cell_length_b   5.12
_cell_length_c   5.35
_cell_angle_alpha   95.53
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdSeBr2
_chemical_formula_sum   'Cd1 Se1 Br2'
_cell_volume   114.18
_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
  Cd  Cd0  1  0.0  0.7  0.34  1.0
  Se  Se1  1  0.0  0.0  0.0  1.0
  Br  Br2  1  0.91  0.05  0.06  1.0
  Br  Br3  1  0.91  0.34  0.62  1.0

Cd Se Br Br
Cd Se Br Br 0 1 o o + 0 2 - o o 0 3 o o o 1 2 - o - 1 3 - o o 2 3 o o + 
CdSeBr2 is Indium-like structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one CdSeBr2 cluster. Cd(1) is bonded in a 3-coordinate geometry to one Se(1), one Br(1), and one Br(2) atom. The Cd(1)-Se(1) bond length is 2.50 Å. The Cd(1)-Br(1) bond length is 2.51 Å. The Cd(1)-Br(2) bond length is 2.51 Å. Se(1) is bonded in a single-bond geometry to one Cd(1) and one Br(1) atom. The Se(1)-Br(1) bond length is 0.55 Å. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a single-bond geometry to one Cd(1) and one Se(1) atom. In the second Br site, Br(2) is bonded in a distorted single-bond geometry to one Cd(1) atom.