data_TiZnCu4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.82
_cell_length_b   4.82
_cell_length_c   4.82
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiZnCu4
_chemical_formula_sum   'Ti1 Zn1 Cu4'
_cell_volume   79.4
_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  Ti4  1  0.0  0.0  0.0  1.0
  Zn  Zn5  1  0.71  0.71  0.71  1.0
  Cu  Cu0  1  0.56  0.56  0.26  1.0
  Cu  Cu1  1  0.56  0.26  0.56  1.0
  Cu  Cu2  1  0.26  0.56  0.56  1.0
  Cu  Cu3  1  0.26  0.26  0.26  1.0

data_TiZnCu4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.82
_cell_length_b   4.82
_cell_length_c   11.82
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TiZnCu4
_chemical_formula_sum   'Ti3 Zn3 Cu12'
_cell_volume   238.21
_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
  Zn  Zn1  3  0.0  0.0  0.29  1.0
  Cu  Cu2  9  0.2  0.1  0.54  1.0
  Cu  Cu3  3  0.0  0.0  0.74  1.0

Ti Zn Cu Cu Cu Cu
Ti Zn Cu Cu Cu Cu 0 2 - - o 0 2 - o o 0 2 o - o 0 1 - - o 0 1 - o - 0 1 o - - 0 3 - o - 0 3 - o o 0 3 o o - 0 5 - o o 0 5 o - o 0 5 o o - 0 5 o o o 0 4 o - - 0 4 o - o 0 4 o o - 1 2 o o + 1 4 + o o 1 3 o + o 1 5 + o o 1 5 o + o 1 5 o o + 2 3 o o o 2 4 o o o 2 5 + o o 2 5 o + o 2 5 o o o 3 4 o o o 3 5 + o o 3 5 o o + 3 5 o o o 4 5 o + o 4 5 o o + 4 5 o o o 
TiCu4Zn crystallizes in the trigonal R3m space group. Ti(1) is bonded in a 16-coordinate geometry to four equivalent Cu(2), nine equivalent Cu(1), and three equivalent Zn(1) atoms. There are three shorter (2.90 Å) and one longer (3.12 Å) Ti(1)-Cu(2) bond length. There are six shorter (2.90 Å) and three longer (3.13 Å) Ti(1)-Cu(1) bond lengths. All Ti(1)-Zn(1) bond lengths are 2.82 Å. There are two inequivalent Cu sites. In the first Cu site, Cu(2) is bonded in a 16-coordinate geometry to four equivalent Ti(1), nine equivalent Cu(1), and three equivalent Zn(1) atoms. There are three shorter (2.46 Å) and six longer (2.96 Å) Cu(2)-Cu(1) bond lengths. All Cu(2)-Zn(1) bond lengths are 3.07 Å. In the second Cu site, Cu(1) is bonded in a 3-coordinate geometry to three equivalent Ti(1), two equivalent Cu(1), three equivalent Cu(2), and one Zn(1) atom. Both Cu(1)-Cu(1) bond lengths are 1.42 Å. The Cu(1)-Zn(1) bond length is 2.22 Å. Zn(1) is bonded in a 3-coordinate geometry to three equivalent Ti(1), three equivalent Cu(1), and three equivalent Cu(2) atoms.