data_ScInGaCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.7
_cell_length_b   4.7
_cell_length_c   4.7
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScInGaCu
_chemical_formula_sum   'Sc1 In1 Ga1 Cu1'
_cell_volume   73.38
_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  0.0  0.0  0.0  1.0
  In  In2  1  0.98  0.98  0.98  1.0
  Ga  Ga1  1  0.66  0.66  0.66  1.0
  Cu  Cu0  1  0.32  0.32  0.32  1.0

data_ScInGaCu
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.7
_cell_length_b   4.7
_cell_length_c   11.51
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   ScInGaCu
_chemical_formula_sum   'Sc3 In3 Ga3 Cu3'
_cell_volume   220.13
_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  0.0  1.0
  In  In1  3  0.0  0.0  0.02  1.0
  Ga  Ga2  3  0.0  0.0  0.34  1.0
  Cu  Cu3  3  0.0  0.0  0.68  1.0

Sc In Ga Cu
Sc In Ga Cu 0 1 - - - 0 2 o - - 0 2 - o - 0 2 - - o 0 3 o o - 0 3 o - o 0 3 - o o 1 2 + o o 1 2 o + o 1 2 o o + 1 3 + + o 1 3 + o + 1 3 o + + 2 3 o o + 2 3 o + o 2 3 + o o 
ScCuInGa crystallizes in the trigonal R3m space group. Sc(1) is bonded in a single-bond geometry to four equivalent Cu(1), one In(1), and three equivalent Ga(1) atoms. There are three shorter (2.72 Å) and one longer (3.72 Å) Sc(1)-Cu(1) bond length. The Sc(1)-In(1) bond length is 0.18 Å. All Sc(1)-Ga(1) bond lengths are 2.71 Å. Cu(1) is bonded in a distorted q6 geometry to four equivalent Sc(1), three equivalent In(1), and three equivalent Ga(1) atoms. All Cu(1)-In(1) bond lengths are 2.71 Å. All Cu(1)-Ga(1) bond lengths are 2.71 Å. In(1) is bonded in a single-bond geometry to one Sc(1), three equivalent Cu(1), and three equivalent Ga(1) atoms. All In(1)-Ga(1) bond lengths are 2.72 Å. Ga(1) is bonded in a distorted q6 geometry to three equivalent Sc(1), three equivalent Cu(1), and three equivalent In(1) atoms.