data_TiCuSb4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.05
_cell_length_b   6.05
_cell_length_c   6.05
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCuSb4
_chemical_formula_sum   'Ti1 Cu1 Sb4'
_cell_volume   156.87
_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
  Cu  Cu0  1  0.14  0.14  0.14  1.0
  Sb  Sb1  1  0.21  0.21  0.35  1.0
  Sb  Sb2  1  0.21  0.35  0.21  1.0
  Sb  Sb3  1  0.35  0.21  0.21  1.0
  Sb  Sb4  1  0.35  0.35  0.35  1.0

data_TiCuSb4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.05
_cell_length_b   6.05
_cell_length_c   14.83
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TiCuSb4
_chemical_formula_sum   'Ti3 Cu3 Sb12'
_cell_volume   470.6
_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
  Cu  Cu1  3  0.0  0.0  0.86  1.0
  Sb  Sb2  9  0.05  0.09  0.74  1.0
  Sb  Sb3  3  0.0  0.0  0.65  1.0

Ti Cu Sb Sb Sb Sb
TiCuSb4 crystallizes in the trigonal R3m space group. Ti(1) is bonded in a distorted single-bond geometry to one Cu(1), three equivalent Sb(1), and three equivalent Sb(2) atoms. The Ti(1)-Cu(1) bond length is 2.08 Å. All Ti(1)-Sb(1) bond lengths are 3.22 Å. All Ti(1)-Sb(2) bond lengths are 3.50 Å. Cu(1) is bonded in a distorted single-bond geometry to one Ti(1) and three equivalent Sb(1) atoms. All Cu(1)-Sb(1) bond lengths are 1.81 Å. There are two inequivalent Sb sites. In the first Sb site, Sb(2) is bonded in a 6-coordinate geometry to three equivalent Ti(1) and three equivalent Sb(1) atoms. All Sb(2)-Sb(1) bond lengths are 1.43 Å. In the second Sb site, Sb(1) is bonded in a 5-coordinate geometry to one Ti(1), one Cu(1), one Sb(2), and two equivalent Sb(1) atoms. Both Sb(1)-Sb(1) bond lengths are 0.83 Å.