data_TiGaCu4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.84
_cell_length_b   4.84
_cell_length_c   4.84
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiGaCu4
_chemical_formula_sum   'Ti1 Ga1 Cu4'
_cell_volume   80.02
_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
  Ti  Ti5  1  0.0  0.0  0.0  1.0
  Ga  Ga4  1  0.13  0.13  0.13  1.0
  Cu  Cu0  1  0.28  0.28  0.56  1.0
  Cu  Cu1  1  0.28  0.56  0.28  1.0
  Cu  Cu2  1  0.56  0.28  0.28  1.0
  Cu  Cu3  1  0.56  0.56  0.56  1.0

data_TiGaCu4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.84
_cell_length_b   4.84
_cell_length_c   11.85
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TiGaCu4
_chemical_formula_sum   'Ti3 Ga3 Cu12'
_cell_volume   240.05
_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
  Ti  Ti0  3  0.0  0.0  0.0  1.0
  Ga  Ga1  3  0.0  0.0  0.87  1.0
  Cu  Cu2  9  0.1  0.19  0.63  1.0
  Cu  Cu3  3  0.0  0.0  0.44  1.0

Ti Ga Cu Cu Cu Cu
TiCu4Ga crystallizes in the trigonal R3m space group. Ti(1) is bonded in a 4-coordinate geometry to three equivalent Cu(1), three equivalent Cu(2), and one Ga(1) atom. All Ti(1)-Cu(1) bond lengths are 2.04 Å. All Ti(1)-Cu(2) bond lengths are 3.05 Å. The Ti(1)-Ga(1) bond length is 1.54 Å. There are two inequivalent Cu sites. In the first Cu site, Cu(2) is bonded in a 15-coordinate geometry to three equivalent Ti(1), nine equivalent Cu(1), and three equivalent Ga(1) atoms. There are three shorter (2.41 Å) and six longer (3.00 Å) Cu(2)-Cu(1) bond lengths. All Cu(2)-Ga(1) bond lengths are 3.04 Å. In the second Cu site, Cu(1) is bonded in a 3-coordinate geometry to one Ti(1), two equivalent Cu(1), and three equivalent Cu(2) atoms. Both Cu(1)-Cu(1) bond lengths are 1.39 Å. Ga(1) is bonded in a single-bond geometry to one Ti(1) and three equivalent Cu(2) atoms.