data_ScZnBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.85
_cell_length_b   3.69
_cell_length_c   7.78
_cell_angle_alpha   90.0
_cell_angle_beta   102.38
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScZnBr2
_chemical_formula_sum   'Sc1 Zn1 Br2'
_cell_volume   107.88
_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
  Sc  Sc2  1  0.3  0.0  0.35  1.0
  Zn  Zn3  1  0.22  0.84  0.1  1.0
  Br  Br0  1  0.32  0.0  0.68  1.0
  Br  Br1  1  0.43  0.84  0.26  1.0

data_ScZnBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.69
_cell_length_b   3.85
_cell_length_c   7.78
_cell_angle_alpha   102.38
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScZnBr2
_chemical_formula_sum   'Sc1 Zn1 Br2'
_cell_volume   107.88
_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
  Sc  Sc0  1  0.0  0.7  0.65  1.0
  Zn  Zn1  1  0.16  0.78  0.9  1.0
  Br  Br2  1  0.0  0.68  0.32  1.0
  Br  Br3  1  0.16  0.57  0.74  1.0

Sc Zn Br Br
Sc Zn Br Br 0 3 o - o 0 2 o o o 1 3 o o o 
ScZnBr2 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one ScZnBr2 cluster. Sc(1) is bonded in a distorted single-bond geometry to one Br(1) and one Br(2) atom. The Sc(1)-Br(1) bond length is 2.56 Å. The Sc(1)-Br(2) bond length is 1.09 Å. Zn(1) is bonded in a single-bond geometry to one Br(2) atom. The Zn(1)-Br(2) bond length is 1.32 Å. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a single-bond geometry to one Sc(1) atom. In the second Br site, Br(2) is bonded in a distorted water-like geometry to one Sc(1) and one Zn(1) atom.