data_NbCrFeSn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.52
_cell_length_b   4.52
_cell_length_c   4.52
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbCrFeSn
_chemical_formula_sum   'Nb1 Cr1 Fe1 Sn1'
_cell_volume   65.16
_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
  Nb  Nb2  1  0.19  0.19  0.19  1.0
  Cr  Cr0  1  0.0  0.0  0.0  1.0
  Fe  Fe1  1  0.79  0.79  0.79  1.0
  Sn  Sn3  1  0.6  0.6  0.6  1.0

data_NbCrFeSn
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.52
_cell_length_b   4.52
_cell_length_c   11.06
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   NbCrFeSn
_chemical_formula_sum   'Nb3 Cr3 Fe3 Sn3'
_cell_volume   195.49
_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
  Nb  Nb0  3  0.0  0.0  0.81  1.0
  Cr  Cr1  3  0.0  0.0  0.0  1.0
  Fe  Fe2  3  0.0  0.0  0.21  1.0
  Sn  Sn3  3  0.0  0.0  0.4  1.0

Nb Cr Fe Sn
Nb Cr Fe Sn 0 1 o 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 o 
NbCrFeSn crystallizes in the trigonal R3m space group. Nb(1) is bonded in a 7-coordinate geometry to one Cr(1), three equivalent Fe(1), and three equivalent Sn(1) atoms. The Nb(1)-Cr(1) bond length is 2.15 Å. All Nb(1)-Fe(1) bond lengths are 2.72 Å. All Nb(1)-Sn(1) bond lengths are 2.72 Å. Cr(1) is bonded in a 5-coordinate geometry to one Nb(1), one Fe(1), and three equivalent Sn(1) atoms. The Cr(1)-Fe(1) bond length is 2.31 Å. All Cr(1)-Sn(1) bond lengths are 2.72 Å. Fe(1) is bonded in a 2-coordinate geometry to three equivalent Nb(1), one Cr(1), and one Sn(1) atom. The Fe(1)-Sn(1) bond length is 2.15 Å. Sn(1) is bonded in a 7-coordinate geometry to three equivalent Nb(1), three equivalent Cr(1), and one Fe(1) atom.