data_ScCu2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.52
_cell_length_b   3.64
_cell_length_c   4.1
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScCu2B
_chemical_formula_sum   'Sc1 Cu2 B1'
_cell_volume   52.48
_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  0.76  0.82  0.0  1.0
  Cu  Cu1  1  0.0  0.82  0.05  1.0
  Cu  Cu2  1  0.76  0.0  0.05  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_ScCu2B
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.52
_cell_length_b   3.64
_cell_length_c   4.1
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScCu2B
_chemical_formula_sum   'Sc1 Cu2 B1'
_cell_volume   52.48
_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  0.76  0.82  0.0  1.0
  Cu  Cu1  1  -0.0  0.82  0.05  1.0
  Cu  Cu2  1  0.76  0.0  0.05  1.0
  B  B3  1  0.0  0.0  0.0  1.0

Sc Cu Cu B
Sc Cu Cu B 0 2 o + o 1 3 o + o 
ScCu2B is alpha Po structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one ScCu2B cluster. Sc(1) is bonded in a distorted L-shaped geometry to one Cu(1) and one Cu(2) atom. The Sc(1)-Cu(1) bond length is 0.88 Å. The Sc(1)-Cu(2) bond length is 0.69 Å. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in an L-shaped geometry to one Sc(1) and one B(1) atom. The Cu(1)-B(1) bond length is 0.69 Å. In the second Cu site, Cu(2) is bonded in a distorted L-shaped geometry to one Sc(1) and one B(1) atom. The Cu(2)-B(1) bond length is 0.88 Å. B(1) is bonded in a distorted L-shaped geometry to one Cu(1) and one Cu(2) atom.