data_In4GaCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.03
_cell_length_b   6.03
_cell_length_c   6.03
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   In4GaCu
_chemical_formula_sum   'In4 Ga1 Cu1'
_cell_volume   155.22
_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
  In  In2  1  0.2  0.2  0.33  1.0
  In  In3  1  0.2  0.33  0.2  1.0
  In  In4  1  0.33  0.2  0.2  1.0
  In  In5  1  0.33  0.33  0.33  1.0
  Ga  Ga1  1  0.13  0.13  0.13  1.0
  Cu  Cu0  1  0.0  0.0  0.0  1.0

data_In4GaCu
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.03
_cell_length_b   6.03
_cell_length_c   14.78
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   In4GaCu
_chemical_formula_sum   'In12 Ga3 Cu3'
_cell_volume   465.67
_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
  In  In0  9  0.05  0.09  0.76  1.0
  In  In1  3  0.0  0.0  0.67  1.0
  Ga  Ga2  3  0.0  0.0  0.87  1.0
  Cu  Cu3  3  0.0  0.0  0.0  1.0

In In In In Ga Cu
In In In In Ga Cu 0 2 o o o 0 1 o o o 0 3 o o o 0 4 o o o 1 2 o o o 1 3 o o o 1 4 o o o 2 3 o o o 2 4 o o o 4 5 o o o 
CuIn4Ga is Copper structured and crystallizes in the trigonal R3m space group. The structure is zero-dimensional and consists of three CuIn4Ga clusters. Cu(1) is bonded in a distorted single-bond geometry to one Ga(1) atom. The Cu(1)-Ga(1) bond length is 1.96 Å. There are two inequivalent In sites. In the first In site, In(1) is bonded in a 2-coordinate geometry to one In(2), two equivalent In(1), and one Ga(1) atom. The In(1)-In(2) bond length is 1.42 Å. Both In(1)-In(1) bond lengths are 0.82 Å. The In(1)-Ga(1) bond length is 1.69 Å. In the second In site, In(2) is bonded in a 3-coordinate geometry to three equivalent In(1) atoms. Ga(1) is bonded in a distorted single-bond geometry to one Cu(1) and three equivalent In(1) atoms.