data_ZrTiZn3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.98
_cell_length_b   4.98
_cell_length_c   4.98
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTiZn3
_chemical_formula_sum   'Zr1 Ti1 Zn3'
_cell_volume   123.75
_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
  Zr  Zr3  1  0.49  0.49  0.49  1.0
  Ti  Ti4  1  0.0  0.0  0.0  1.0
  Zn  Zn0  1  0.49  0.0  0.49  1.0
  Zn  Zn1  1  0.49  0.49  0.0  1.0
  Zn  Zn2  1  0.0  0.49  0.49  1.0

data_ZrTiZn3
_symmetry_space_group_name_H-M   R3m
_cell_length_a   7.05
_cell_length_b   7.05
_cell_length_c   8.63
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   ZrTiZn3
_chemical_formula_sum   'Zr3 Ti3 Zn9'
_cell_volume   371.24
_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
  Zr  Zr0  3  0.0  0.0  0.49  1.0
  Ti  Ti1  3  0.0  0.0  0.0  1.0
  Zn  Zn2  9  0.01  0.5  0.99  1.0

Zr Ti Zn Zn Zn
Zr Ti Zn Zn Zn 0 4 o o o 0 4 + o o 0 2 o o o 0 2 o + o 0 3 o o o 0 3 o o + 1 3 - - o 1 3 - o o 1 3 o - o 1 3 o o o 1 2 - o - 1 2 - o o 1 2 o o - 1 2 o o o 1 4 o - - 1 4 o - o 1 4 o o - 1 4 o o o 
ZrTiZn3 is (Cubic) Perovskite structured and crystallizes in the trigonal R3m space group. Zr(1) is bonded to six equivalent Zn(1) atoms to form ZrZn6 octahedra that share corners with six equivalent Zr(1)Zn6 octahedra and faces with eight equivalent Ti(1)Zn12 cuboctahedra. The corner-sharing octahedra are not tilted. There are three shorter (2.45 Å) and three longer (2.53 Å) Zr(1)-Zn(1) bond lengths. Ti(1) is bonded to twelve equivalent Zn(1) atoms to form distorted TiZn12 cuboctahedra that share corners with twelve equivalent Ti(1)Zn12 cuboctahedra, faces with six equivalent Ti(1)Zn12 cuboctahedra, and faces with eight equivalent Zr(1)Zn6 octahedra. There are a spread of Ti(1)-Zn(1) bond distances ranging from 3.46-3.58 Å. Zn(1) is bonded in a linear geometry to two equivalent Zr(1) and four equivalent Ti(1) atoms.