data_ZrTaZn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.63
_cell_length_b   4.63
_cell_length_c   4.63
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTaZn
_chemical_formula_sum   'Zr1 Ta1 Zn1'
_cell_volume   70.19
_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  Zr2  1  0.64  0.64  0.64  1.0
  Ta  Ta0  1  0.27  0.27  0.27  1.0
  Zn  Zn1  1  0.0  0.0  0.0  1.0

data_ZrTaZn
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.63
_cell_length_b   4.63
_cell_length_c   11.34
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   ZrTaZn
_chemical_formula_sum   'Zr3 Ta3 Zn3'
_cell_volume   210.57
_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  0.36  1.0
  Ta  Ta1  3  0.0  0.0  0.73  1.0
  Zn  Zn2  3  0.0  0.0  0.0  1.0

Zr Ta Zn
Zr Ta Zn 0 1 o o + 0 1 o + o 0 1 + o o 0 2 o + + 0 2 + o + 0 2 + + o 1 2 o o o 1 2 o o + 1 2 o + o 1 2 + o o 
ZrTaZn crystallizes in the trigonal R3m space group. Zr(1) is bonded in a hexagonal planar geometry to three equivalent Ta(1) and three equivalent Zn(1) atoms. All Zr(1)-Ta(1) bond lengths are 2.69 Å. All Zr(1)-Zn(1) bond lengths are 2.69 Å. Ta(1) is bonded to three equivalent Zr(1) and four equivalent Zn(1) atoms to form distorted TaZr3Zn4 hexagonal pyramids that share corners with three equivalent Zn(1)Zr3Ta4 hexagonal pyramids, corners with six equivalent Ta(1)Zr3Zn4 hexagonal pyramids, edges with three equivalent Zn(1)Zr3Ta4 hexagonal pyramids, and edges with six equivalent Ta(1)Zr3Zn4 hexagonal pyramids. There are three shorter (2.76 Å) and one longer (3.11 Å) Ta(1)-Zn(1) bond length. Zn(1) is bonded to three equivalent Zr(1) and four equivalent Ta(1) atoms to form ZnZr3Ta4 hexagonal pyramids that share corners with three equivalent Ta(1)Zr3Zn4 hexagonal pyramids, corners with six equivalent Zn(1)Zr3Ta4 hexagonal pyramids, edges with three equivalent Ta(1)Zr3Zn4 hexagonal pyramids, and edges with six equivalent Zn(1)Zr3Ta4 hexagonal pyramids.