data_CaScCu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.6
_cell_length_b   4.6
_cell_length_c   5.41
_cell_angle_alpha   115.33
_cell_angle_beta   115.33
_cell_angle_gamma   57.32
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaScCu2
_chemical_formula_sum   'Ca1 Sc1 Cu2'
_cell_volume   84.07
_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  0.0  1.0
  Sc  Sc3  1  0.72  0.0  0.36  1.0
  Cu  Cu1  1  0.37  0.0  0.82  1.0
  Cu  Cu2  1  0.06  0.0  0.9  1.0

data_CaScCu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.41
_cell_length_b   4.6
_cell_length_c   5.4
_cell_angle_alpha   64.95
_cell_angle_beta   65.87
_cell_angle_gamma   61.34
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaScCu2
_chemical_formula_sum   'Ca1 Sc1 Cu2'
_cell_volume   84.07
_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  0.0  1.0
  Sc  Sc1  1  0.0  0.36  0.36  1.0
  Cu  Cu2  1  0.0  0.16  0.9  1.0
  Cu  Cu3  1  0.0  0.55  0.82  1.0

Ca Sc Cu Cu
Ca Sc Cu Cu 0 3 o o - 0 1 o o o 0 1 - o o 0 1 - o - 1 3 o o - 1 3 + o o 1 2 o o - 1 2 + o o 2 3 o o o 
CaScCu2 crystallizes in the triclinic P1 space group. Ca(1) is bonded in a single-bond geometry to three equivalent Sc(1), one Cu(1), and one Cu(2) atom. There are a spread of Ca(1)-Sc(1) bond distances ranging from 2.77-3.83 Å. The Ca(1)-Cu(1) bond length is 2.63 Å. The Ca(1)-Cu(2) bond length is 0.70 Å. Sc(1) is bonded in a 8-coordinate geometry to three equivalent Ca(1), two equivalent Cu(2), and three equivalent Cu(1) atoms. There is one shorter (2.67 Å) and one longer (2.97 Å) Sc(1)-Cu(2) bond length. There are a spread of Sc(1)-Cu(1) bond distances ranging from 2.67-3.48 Å. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 3-coordinate geometry to one Ca(1), three equivalent Sc(1), and one Cu(2) atom. The Cu(1)-Cu(2) bond length is 1.65 Å. In the second Cu site, Cu(2) is bonded in a single-bond geometry to one Ca(1), two equivalent Sc(1), and one Cu(1) atom.