data_ScPb2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.64
_cell_length_b   3.64
_cell_length_c   8.5
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScPb2Br
_chemical_formula_sum   'Sc1 Pb2 Br1'
_cell_volume   112.75
_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  Pb1  1  0.82  0.82  0.55  1.0
  Pb  Pb2  1  0.82  0.82  0.95  1.0
  Br  Br0  1  0.0  0.0  0.25  1.0

data_ScPb2Br
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.15
_cell_length_b   5.15
_cell_length_c   8.5
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ScPb2Br
_chemical_formula_sum   'Sc2 Pb4 Br2'
_cell_volume   225.5
_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  0.32  0.5  0.55  1.0
  Pb  Pb2  2  0.32  0.5  0.95  1.0
  Br  Br3  2  0.0  0.0  0.25  1.0

Sc Pb Pb Br
Sc Pb Pb Br 0 2 - - - 0 3 o o o 1 3 + + o 
ScPb2Br crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two ScPb2Br clusters. Sc(1) is bonded in a 2-coordinate geometry to one Pb(2) and one Br(1) atom. The Sc(1)-Pb(2) bond length is 1.00 Å. The Sc(1)-Br(1) bond length is 2.15 Å. There are two inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a single-bond geometry to one Br(1) atom. The Pb(1)-Br(1) bond length is 2.70 Å. In the second Pb site, Pb(2) is bonded in a single-bond geometry to one Sc(1) atom. Br(1) is bonded in a distorted bent 150 degrees geometry to one Sc(1) and one Pb(1) atom.