data_CuSe2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.33
_cell_length_b   5.33
_cell_length_c   5.33
_cell_angle_alpha   131.73
_cell_angle_beta   131.73
_cell_angle_gamma   70.65
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuSe2Br
_chemical_formula_sum   'Cu1 Se2 Br1'
_cell_volume   82.49
_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
  Cu  Cu1  1  0.0  0.0  0.0  1.0
  Se  Se2  1  0.18  0.0  0.17  1.0
  Se  Se3  1  0.0  0.0  0.35  1.0
  Br  Br0  1  0.0  0.18  0.17  1.0

data_CuSe2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.36
_cell_length_b   4.36
_cell_length_c   5.33
_cell_angle_alpha   114.13
_cell_angle_beta   114.13
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuSe2Br
_chemical_formula_sum   'Cu1 Se2 Br1'
_cell_volume   82.49
_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
  Cu  Cu0  1  0.0  0.0  0.0  1.0
  Se  Se1  1  0.65  0.0  0.65  1.0
  Se  Se2  1  0.83  0.0  0.01  1.0
  Br  Br3  1  0.01  0.18  0.01  1.0

Cu Se Se Br
Cu Se Se Br 0 3 o o o 0 1 o o o 0 2 o o o 1 2 o o o 2 3 o o o 
CuSe2Br is Indium-like structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one CuSe2Br cluster. Cu(1) is bonded in an L-shaped geometry to one Se(1), one Se(2), and one Br(1) atom. The Cu(1)-Se(1) bond length is 0.77 Å. The Cu(1)-Se(2) bond length is 1.85 Å. The Cu(1)-Br(1) bond length is 0.77 Å. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a single-bond geometry to one Cu(1) and one Se(2) atom. The Se(1)-Se(2) bond length is 1.71 Å. In the second Se site, Se(2) is bonded in a distorted single-bond geometry to one Cu(1), one Se(1), and one Br(1) atom. The Se(2)-Br(1) bond length is 1.71 Å. Br(1) is bonded in a single-bond geometry to one Cu(1) and one Se(2) atom.