data_ZrVFeSn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.62
_cell_length_b   4.62
_cell_length_c   4.62
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrVFeSn
_chemical_formula_sum   'Zr1 V1 Fe1 Sn1'
_cell_volume   69.86
_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  0.27  0.27  0.27  1.0
  V  V2  1  0.0  0.0  0.0  1.0
  Fe  Fe0  1  0.9  0.9  0.9  1.0
  Sn  Sn1  1  0.63  0.63  0.63  1.0

data_ZrVFeSn
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.62
_cell_length_b   4.62
_cell_length_c   11.32
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   ZrVFeSn
_chemical_formula_sum   'Zr3 V3 Fe3 Sn3'
_cell_volume   209.59
_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  0.73  1.0
  V  V1  3  0.0  0.0  0.0  1.0
  Fe  Fe2  3  0.0  0.0  0.1  1.0
  Sn  Sn3  3  0.0  0.0  0.37  1.0

Zr V Fe Sn
Zr V Fe Sn 0 1 o o o 0 1 o o + 0 1 o + o 0 1 + o o 0 2 - - o 0 2 - o - 0 2 o - - 0 3 - o o 0 3 o - o 0 3 o o - 1 2 - - - 1 3 o - - 1 3 - o - 1 3 - - o 2 3 + o o 2 3 o + o 2 3 o o + 2 3 o o o 
ZrVFeSn crystallizes in the trigonal R3m space group. Zr(1) is bonded in a 10-coordinate geometry to four equivalent V(1), three equivalent Fe(1), and three equivalent Sn(1) atoms. There are three shorter (2.77 Å) and one longer (3.05 Å) Zr(1)-V(1) bond length. All Zr(1)-Fe(1) bond lengths are 2.69 Å. All Zr(1)-Sn(1) bond lengths are 2.69 Å. V(1) is bonded in a single-bond geometry to four equivalent Zr(1), one Fe(1), and three equivalent Sn(1) atoms. The V(1)-Fe(1) bond length is 1.09 Å. All V(1)-Sn(1) bond lengths are 2.69 Å. Fe(1) is bonded in a single-bond geometry to three equivalent Zr(1), one V(1), and four equivalent Sn(1) atoms. There are three shorter (2.77 Å) and one longer (3.05 Å) Fe(1)-Sn(1) bond length. Sn(1) is bonded in a 10-coordinate geometry to three equivalent Zr(1), three equivalent V(1), and four equivalent Fe(1) atoms.