data_Sc2CoCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.51
_cell_length_b   4.51
_cell_length_c   4.51
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2CoCu
_chemical_formula_sum   'Sc2 Co1 Cu1'
_cell_volume   64.68
_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  Sc2  1  0.78  0.78  0.78  1.0
  Sc  Sc3  1  0.59  0.59  0.59  1.0
  Co  Co0  1  0.0  0.0  0.0  1.0
  Cu  Cu1  1  0.19  0.19  0.19  1.0

data_Sc2CoCu
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.51
_cell_length_b   4.51
_cell_length_c   11.04
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Sc2CoCu
_chemical_formula_sum   'Sc6 Co3 Cu3'
_cell_volume   194.03
_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
  Sc  Sc0  3  0.0  0.0  0.22  1.0
  Sc  Sc1  3  0.0  0.0  0.41  1.0
  Co  Co2  3  0.0  0.0  0.0  1.0
  Cu  Cu3  3  0.0  0.0  0.81  1.0

Sc Sc Co Cu
Sc2CoCu crystallizes in the trigonal R3m space group. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a 8-coordinate geometry to one Sc(2), four equivalent Co(1), and three equivalent Cu(1) atoms. The Sc(1)-Sc(2) bond length is 2.05 Å. There is one shorter (2.44 Å) and three longer (2.88 Å) Sc(1)-Co(1) bond lengths. All Sc(1)-Cu(1) bond lengths are 2.73 Å. In the second Sc site, Sc(2) is bonded in a 7-coordinate geometry to one Sc(1), three equivalent Co(1), and three equivalent Cu(1) atoms. All Sc(2)-Co(1) bond lengths are 2.73 Å. All Sc(2)-Cu(1) bond lengths are 2.73 Å. Co(1) is bonded in a 8-coordinate geometry to three equivalent Sc(2), four equivalent Sc(1), and one Cu(1) atom. The Co(1)-Cu(1) bond length is 2.05 Å. Cu(1) is bonded in a 7-coordinate geometry to three equivalent Sc(1), three equivalent Sc(2), and one Co(1) atom.