data_KScBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.46
_cell_length_b   5.46
_cell_length_c   3.65
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KScBr2
_chemical_formula_sum   'K1 Sc1 Br2'
_cell_volume   108.72
_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
  K  K2  1  0.0  0.0  0.0  1.0
  Sc  Sc3  1  0.73  0.73  0.0  1.0
  Br  Br0  1  0.73  0.0  0.82  1.0
  Br  Br1  1  0.0  0.73  0.82  1.0

data_KScBr2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.72
_cell_length_b   7.72
_cell_length_c   3.65
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   KScBr2
_chemical_formula_sum   'K2 Sc2 Br4'
_cell_volume   217.45
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  K  K0  2  0.0  0.0  0.0  1.0
  Sc  Sc1  2  0.23  0.5  0.0  1.0
  Br  Br2  4  0.37  0.37  0.82  1.0

K Sc Br Br
KScBr2 crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two KScBr2 clusters. K(1) is bonded in a distorted L-shaped geometry to two equivalent Br(1) atoms. Both K(1)-Br(1) bond lengths are 1.61 Å. Sc(1) is bonded in a distorted L-shaped geometry to two equivalent Br(1) atoms. Both Sc(1)-Br(1) bond lengths are 1.61 Å. Br(1) is bonded in a distorted L-shaped geometry to one K(1) and one Sc(1) atom.