data_Li2SeBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.57
_cell_length_b   6.57
_cell_length_c   6.57
_cell_angle_alpha   147.2
_cell_angle_beta   147.2
_cell_angle_gamma   47.06
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2SeBr
_chemical_formula_sum   'Li2 Se1 Br1'
_cell_volume   82.82
_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
  Li  Li1  1  0.0  0.0  0.0  1.0
  Li  Li2  1  0.85  0.0  0.01  1.0
  Se  Se3  1  0.0  0.0  0.02  1.0
  Br  Br0  1  0.0  0.85  0.01  1.0

data_Li2SeBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.71
_cell_length_b   3.71
_cell_length_c   6.57
_cell_angle_alpha   106.4
_cell_angle_beta   106.4
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2SeBr
_chemical_formula_sum   'Li2 Se1 Br1'
_cell_volume   82.82
_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
  Li  Li0  1  0.0  0.0  0.0  1.0
  Li  Li1  1  0.01  0.16  0.16  1.0
  Se  Se2  1  0.02  0.02  0.02  1.0
  Br  Br3  1  0.16  0.01  0.16  1.0

Li Li Se Br
Li Li Se Br 0 2 o o o 1 3 + - o 1 2 + o o 2 3 o - o 
Li2SeBr is Indium-like structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one Li2SeBr cluster. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a single-bond geometry to one Se(1) atom. The Li(1)-Se(1) bond length is 0.14 Å. In the second Li site, Li(2) is bonded in a 2-coordinate geometry to one Se(1) and one Br(1) atom. The Li(2)-Se(1) bond length is 0.90 Å. The Li(2)-Br(1) bond length is 0.76 Å. Se(1) is bonded in a distorted single-bond geometry to one Li(1), one Li(2), and one Br(1) atom. The Se(1)-Br(1) bond length is 0.90 Å. Br(1) is bonded in a 2-coordinate geometry to one Li(2) and one Se(1) atom.