data_ZrNb3Zn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.91
_cell_length_b   4.91
_cell_length_c   4.91
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrNb3Zn
_chemical_formula_sum   'Zr1 Nb3 Zn1'
_cell_volume   118.14
_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  Zr4  1  0.45  0.45  0.45  1.0
  Nb  Nb0  1  0.45  0.0  0.45  1.0
  Nb  Nb1  1  0.45  0.45  0.0  1.0
  Nb  Nb2  1  0.0  0.45  0.45  1.0
  Zn  Zn3  1  0.0  0.0  0.0  1.0

data_ZrNb3Zn
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.94
_cell_length_b   6.94
_cell_length_c   8.5
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   ZrNb3Zn
_chemical_formula_sum   'Zr3 Nb9 Zn3'
_cell_volume   354.43
_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  0.45  1.0
  Nb  Nb1  9  0.03  0.52  0.97  1.0
  Zn  Zn2  3  0.0  0.0  0.0  1.0

Zr Nb Nb Nb Zn
ZrNb3Zn is (Cubic) Perovskite structured and crystallizes in the trigonal R3m space group. Zr(1) is bonded to six equivalent Nb(1) atoms to form corner-sharing ZrNb6 octahedra. The corner-sharing octahedra are not tilted. There are three shorter (2.22 Å) and three longer (2.68 Å) Zr(1)-Nb(1) bond lengths. Nb(1) is bonded in a distorted linear geometry to two equivalent Zr(1) and three equivalent Zn(1) atoms. There is one shorter (3.15 Å) and two longer (3.48 Å) Nb(1)-Zn(1) bond lengths. Zn(1) is bonded in a 9-coordinate geometry to nine equivalent Nb(1) atoms.