data_SrFe4Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.08
_cell_length_b   5.08
_cell_length_c   5.08
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrFe4Ni
_chemical_formula_sum   'Sr1 Fe4 Ni1'
_cell_volume   92.82
_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
  Sr  Sr5  1  0.8  0.8  0.8  1.0
  Fe  Fe0  1  0.69  0.69  0.49  1.0
  Fe  Fe1  1  0.69  0.49  0.69  1.0
  Fe  Fe2  1  0.49  0.69  0.69  1.0
  Fe  Fe3  1  0.49  0.49  0.49  1.0
  Ni  Ni4  1  0.0  0.0  0.0  1.0

data_SrFe4Ni
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.08
_cell_length_b   5.08
_cell_length_c   12.45
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   SrFe4Ni
_chemical_formula_sum   'Sr3 Fe12 Ni3'
_cell_volume   278.46
_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
  Sr  Sr0  3  0.0  0.0  0.2  1.0
  Fe  Fe1  9  0.13  0.07  0.37  1.0
  Fe  Fe2  3  0.0  0.0  0.51  1.0
  Ni  Ni3  3  0.0  0.0  0.0  1.0

Sr Fe Fe Fe Fe Ni
SrFe4Ni crystallizes in the trigonal R3m space group. Sr(1) is bonded in a 7-coordinate geometry to three equivalent Fe(2), six equivalent Fe(1), and one Ni(1) atom. All Sr(1)-Fe(2) bond lengths are 2.96 Å. There are three shorter (2.20 Å) and three longer (3.11 Å) Sr(1)-Fe(1) bond lengths. The Sr(1)-Ni(1) bond length is 2.53 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 6-coordinate geometry to two equivalent Sr(1), one Fe(2), two equivalent Fe(1), and one Ni(1) atom. The Fe(1)-Fe(2) bond length is 1.74 Å. Both Fe(1)-Fe(1) bond lengths are 1.01 Å. The Fe(1)-Ni(1) bond length is 2.41 Å. In the second Fe site, Fe(2) is bonded in a 6-coordinate geometry to three equivalent Sr(1) and three equivalent Fe(1) atoms. Ni(1) is bonded in a 4-coordinate geometry to one Sr(1) and three equivalent Fe(1) atoms.