data_SrYNbFe
_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   SrYNbFe
_chemical_formula_sum   'Sr1 Y1 Nb1 Fe1'
_cell_volume   92.71
_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  Sr2  1  0.8  0.8  0.8  1.0
  Y  Y3  1  0.39  0.39  0.39  1.0
  Nb  Nb1  1  0.59  0.59  0.59  1.0
  Fe  Fe0  1  0.0  0.0  0.0  1.0

data_SrYNbFe
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.08
_cell_length_b   5.08
_cell_length_c   12.44
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   SrYNbFe
_chemical_formula_sum   'Sr3 Y3 Nb3 Fe3'
_cell_volume   278.13
_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
  Y  Y1  3  0.0  0.0  0.61  1.0
  Nb  Nb2  3  0.0  0.0  0.41  1.0
  Fe  Fe3  3  0.0  0.0  0.0  1.0

Sr Y Nb Fe
Sr Y Nb Fe 0 2 o o o 0 1 o o + 0 1 o + o 0 1 + o o 0 3 + + + 0 3 + + o 0 3 o + + 0 3 + o + 1 2 o - o 1 2 - o o 1 2 o o - 1 2 o o o 1 3 o o + 1 3 o + o 1 3 + o o 2 3 o + + 2 3 + o + 2 3 + + o 
SrYNbFe crystallizes in the trigonal R3m space group. Sr(1) is bonded in a distorted linear geometry to three equivalent Y(1), one Nb(1), and four equivalent Fe(1) atoms. All Sr(1)-Y(1) bond lengths are 3.08 Å. The Sr(1)-Nb(1) bond length is 2.54 Å. There is one shorter (2.54 Å) and three longer (3.35 Å) Sr(1)-Fe(1) bond lengths. Y(1) is bonded in a 10-coordinate geometry to three equivalent Sr(1), four equivalent Nb(1), and three equivalent Fe(1) atoms. There is one shorter (2.54 Å) and three longer (3.35 Å) Y(1)-Nb(1) bond lengths. All Y(1)-Fe(1) bond lengths are 3.01 Å. Nb(1) is bonded in a distorted linear geometry to one Sr(1), four equivalent Y(1), and three equivalent Fe(1) atoms. All Nb(1)-Fe(1) bond lengths are 3.08 Å. Fe(1) is bonded in a 10-coordinate geometry to four equivalent Sr(1), three equivalent Y(1), and three equivalent Nb(1) atoms.