data_SrScCu4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.28
_cell_length_b   5.28
_cell_length_c   5.28
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrScCu4
_chemical_formula_sum   'Sr1 Sc1 Cu4'
_cell_volume   104.27
_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
  Sr  Sr5  1  0.87  0.87  0.87  1.0
  Sc  Sc4  1  0.0  0.0  0.0  1.0
  Cu  Cu0  1  0.79  0.79  0.69  1.0
  Cu  Cu1  1  0.79  0.69  0.79  1.0
  Cu  Cu2  1  0.69  0.79  0.79  1.0
  Cu  Cu3  1  0.69  0.69  0.69  1.0

data_SrScCu4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.28
_cell_length_b   5.28
_cell_length_c   12.94
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   SrScCu4
_chemical_formula_sum   'Sr3 Sc3 Cu12'
_cell_volume   312.82
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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
  Sr  Sr0  3  0.0  0.0  0.13  1.0
  Sc  Sc1  3  0.0  0.0  -0.0  1.0
  Cu  Cu2  9  0.07  0.03  0.25  1.0
  Cu  Cu3  3  0.0  0.0  0.31  1.0

Sr Sc Cu Cu Cu Cu
Sr Sc Cu Cu Cu Cu 0 4 o o o 0 3 o o o 0 2 o o o 0 1 + + + 2 3 o o o 2 4 o o o 2 5 o o o 3 4 o o o 3 5 o o o 4 5 o o o 
SrScCu4 crystallizes in the trigonal R3m space group. Sr(1) is bonded in a 4-coordinate geometry to one Sc(1) and three equivalent Cu(1) atoms. The Sr(1)-Sc(1) bond length is 1.71 Å. All Sr(1)-Cu(1) bond lengths are 1.52 Å. Sc(1) is bonded in a distorted single-bond geometry to one Sr(1) and three equivalent Cu(1) atoms. All Sc(1)-Cu(1) bond lengths are 2.96 Å. There are two inequivalent Cu sites. In the first Cu site, Cu(2) is bonded in a 3-coordinate geometry to three equivalent Cu(1) atoms. All Cu(2)-Cu(1) bond lengths are 0.92 Å. In the second Cu site, Cu(1) is bonded in a 5-coordinate geometry to one Sr(1), one Sc(1), one Cu(2), and two equivalent Cu(1) atoms. Both Cu(1)-Cu(1) bond lengths are 0.53 Å.