data_CaScPb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.41
_cell_length_b   6.41
_cell_length_c   5.08
_cell_angle_alpha   108.54
_cell_angle_beta   108.54
_cell_angle_gamma   34.74
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaScPb2
_chemical_formula_sum   'Ca1 Sc1 Pb2'
_cell_volume   112.35
_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
  Ca  Ca0  1  0.81  0.0  0.0  1.0
  Sc  Sc3  1  0.31  0.0  0.64  1.0
  Pb  Pb1  1  0.1  0.0  0.19  1.0
  Pb  Pb2  1  0.84  0.0  0.36  1.0

data_CaScPb2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.83
_cell_length_b   5.08
_cell_length_c   6.41
_cell_angle_alpha   108.54
_cell_angle_beta   107.37
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaScPb2
_chemical_formula_sum   'Ca1 Sc1 Pb2'
_cell_volume   112.35
_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
  Ca  Ca0  1  0.0  0.0  0.81  1.0
  Sc  Sc1  1  0.0  0.64  0.31  1.0
  Pb  Pb2  1  0.0  0.19  0.1  1.0
  Pb  Pb3  1  0.0  0.36  0.84  1.0

Ca Sc Pb Pb
Ca Sc Pb Pb 0 2 + o o 0 3 o o o 1 2 o o o 2 3 - o o 
CaScPb2 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one CaScPb2 cluster. Ca(1) is bonded in a 2-coordinate geometry to one Pb(1) and one Pb(2) atom. The Ca(1)-Pb(1) bond length is 1.80 Å. The Ca(1)-Pb(2) bond length is 1.75 Å. Sc(1) is bonded in a distorted single-bond geometry to one Pb(1) atom. The Sc(1)-Pb(1) bond length is 2.28 Å. There are two inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a 2-coordinate geometry to one Ca(1) and one Sc(1) atom. In the second Pb site, Pb(2) is bonded in a distorted single-bond geometry to one Ca(1) atom.