data_ScPbBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.63
_cell_length_b   3.63
_cell_length_c   11.69
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   121.12
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScPbBr2
_chemical_formula_sum   'Sc1 Pb1 Br2'
_cell_volume   131.68
_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  Sc3  1  0.0  0.0  0.0  1.0
  Pb  Pb2  1  0.0  0.0  0.85  1.0
  Br  Br0  1  0.78  0.0  0.97  1.0
  Br  Br1  1  0.78  0.0  0.72  1.0

data_ScPbBr2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.63
_cell_length_b   6.21
_cell_length_c   11.69
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ScPbBr2
_chemical_formula_sum   'Sc2 Pb2 Br4'
_cell_volume   263.42
_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
  Sc  Sc0  2  0.0  0.0  0.0  1.0
  Pb  Pb1  2  0.0  0.0  0.15  1.0
  Br  Br2  2  0.22  0.0  0.03  1.0
  Br  Br3  2  0.22  0.0  0.28  1.0

Sc Pb Br Br
ScPbBr2 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one ScPbBr2 cluster. Sc(1) is bonded in a distorted single-bond geometry to one Pb(1) and one Br(1) atom. The Sc(1)-Pb(1) bond length is 1.80 Å. The Sc(1)-Br(1) bond length is 0.85 Å. Pb(1) is bonded in a 3-coordinate geometry to one Sc(1), one Br(1), and one Br(2) atom. The Pb(1)-Br(1) bond length is 1.67 Å. The Pb(1)-Br(2) bond length is 1.67 Å. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a 1-coordinate geometry to one Sc(1) and one Pb(1) atom. In the second Br site, Br(2) is bonded in a single-bond geometry to one Pb(1) atom.