data_TaTiZn4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.03
_cell_length_b   5.03
_cell_length_c   5.03
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaTiZn4
_chemical_formula_sum   'Ta1 Ti1 Zn4'
_cell_volume   89.9
_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
  Ta  Ta0  1  0.33  0.33  0.33  1.0
  Ti  Ti1  1  0.0  0.0  0.0  1.0
  Zn  Zn2  1  0.44  0.44  0.67  1.0
  Zn  Zn3  1  0.44  0.67  0.44  1.0
  Zn  Zn4  1  0.67  0.44  0.44  1.0
  Zn  Zn5  1  0.67  0.67  0.67  1.0

data_TaTiZn4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.03
_cell_length_b   5.03
_cell_length_c   12.32
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TaTiZn4
_chemical_formula_sum   'Ta3 Ti3 Zn12'
_cell_volume   269.71
_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
  Ta  Ta0  3  0.0  0.0  0.67  1.0
  Ti  Ti1  3  0.0  0.0  0.0  1.0
  Zn  Zn2  9  0.07  0.15  0.48  1.0
  Zn  Zn3  3  0.0  0.0  0.33  1.0

Ta Ti Zn Zn Zn Zn
Ta Ti Zn Zn Zn Zn 0 3 o - o 0 3 o o o 0 1 o o + 0 1 o + o 0 1 + o o 0 4 - o o 0 4 o o o 0 5 - o o 0 5 o - o 0 5 o o - 0 2 o o - 0 2 o o o 1 5 - - o 1 5 - o - 1 5 o - - 1 4 - - o 1 4 - o - 1 4 - o o 1 3 - - o 1 3 o - - 1 3 o - o 1 2 - o - 1 2 o - - 1 2 o o - 2 4 o o o 2 3 o o o 2 5 o o o 3 4 o o o 3 5 o o o 4 5 o o o 
TiTaZn4 crystallizes in the trigonal R3m space group. Ti(1) is bonded in a 15-coordinate geometry to three equivalent Ta(1), three equivalent Zn(2), and nine equivalent Zn(1) atoms. All Ti(1)-Ta(1) bond lengths are 2.90 Å. All Ti(1)-Zn(2) bond lengths are 2.90 Å. All Ti(1)-Zn(1) bond lengths are 3.21 Å. Ta(1) is bonded to three equivalent Ti(1), three equivalent Zn(2), and six equivalent Zn(1) atoms to form a mixture of corner and edge-sharing TaTi3Zn9 cuboctahedra. All Ta(1)-Zn(2) bond lengths are 2.90 Å. There are three shorter (2.37 Å) and three longer (2.90 Å) Ta(1)-Zn(1) bond lengths. There are two inequivalent Zn sites. In the first Zn site, Zn(2) is bonded in a distorted q6 geometry to three equivalent Ti(1), three equivalent Ta(1), and three equivalent Zn(1) atoms. All Zn(2)-Zn(1) bond lengths are 1.94 Å. In the second Zn site, Zn(1) is bonded in a 2-coordinate geometry to three equivalent Ti(1), two equivalent Ta(1), one Zn(2), and two equivalent Zn(1) atoms. Both Zn(1)-Zn(1) bond lengths are 1.12 Å.