data_Zr3NbSi
_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   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr3NbSi
_chemical_formula_sum   'Zr3 Nb1 Si1'
_cell_volume   127.18
_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  0.51  0.0  0.51  1.0
  Zr  Zr3  1  0.51  0.51  0.0  1.0
  Zr  Zr4  1  0.0  0.51  0.51  1.0
  Nb  Nb0  1  0.51  0.51  0.51  1.0
  Si  Si1  1  0.0  0.0  0.0  1.0

data_Zr3NbSi
_symmetry_space_group_name_H-M   R3m
_cell_length_a   7.11
_cell_length_b   7.11
_cell_length_c   8.71
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Zr3NbSi
_chemical_formula_sum   'Zr9 Nb3 Si3'
_cell_volume   381.54
_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  9  0.17  0.34  0.34  1.0
  Nb  Nb1  3  0.0  0.0  0.51  1.0
  Si  Si2  3  0.0  0.0  0.0  1.0

Zr Zr Zr Nb Si
Zr Zr Zr Nb Si 0 3 o - o 0 3 o o o 0 4 + o + 0 4 + o o 0 4 o o + 0 4 o o o 1 3 o o - 1 3 o o o 1 4 + + o 1 4 + o o 1 4 o + o 1 4 o o o 2 3 - o o 2 3 o o o 2 4 o + + 2 4 o + o 2 4 o o + 2 4 o o o 3 4 + + + 
Zr3NbSi is (Cubic) Perovskite structured and crystallizes in the trigonal R3m space group. Zr(1) is bonded in a distorted linear geometry to two equivalent Nb(1) and four equivalent Si(1) atoms. There is one shorter (2.44 Å) and one longer (2.59 Å) Zr(1)-Nb(1) bond length. There are a spread of Zr(1)-Si(1) bond distances ranging from 3.45-3.66 Å. Nb(1) is bonded to six equivalent Zr(1) atoms to form corner-sharing NbZr6 octahedra. The corner-sharing octahedra are not tilted. Si(1) is bonded in a 12-coordinate geometry to twelve equivalent Zr(1) atoms.