data_SrLiFe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.15
_cell_length_b   5.15
_cell_length_c   5.15
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrLiFe4
_chemical_formula_sum   'Sr1 Li1 Fe4'
_cell_volume   96.4
_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  0.82  0.82  0.82  1.0
  Li  Li4  1  0.0  0.0  0.0  1.0
  Fe  Fe0  1  0.73  0.73  0.55  1.0
  Fe  Fe1  1  0.73  0.55  0.73  1.0
  Fe  Fe2  1  0.55  0.73  0.73  1.0
  Fe  Fe3  1  0.55  0.55  0.55  1.0

data_SrLiFe4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.15
_cell_length_b   5.15
_cell_length_c   12.61
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   SrLiFe4
_chemical_formula_sum   'Sr3 Li3 Fe12'
_cell_volume   289.2
_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  0.18  1.0
  Li  Li1  3  0.0  0.0  0.0  1.0
  Fe  Fe2  9  0.12  0.06  0.33  1.0
  Fe  Fe3  3  0.0  0.0  0.45  1.0

Sr Li Fe Fe Fe Fe
Sr Li Fe Fe Fe Fe 0 4 o o o 0 3 o o o 0 2 o o o 0 1 + + + 1 2 - - o 1 3 - o - 1 4 o - - 2 3 o o o 2 4 o o o 2 5 o o o 3 4 o o o 3 5 o o o 4 5 o o o 
LiSrFe4 crystallizes in the trigonal R3m space group. Li(1) is bonded in a trigonal pyramidal geometry to one Sr(1) and three equivalent Fe(1) atoms. The Li(1)-Sr(1) bond length is 2.27 Å. All Li(1)-Fe(1) bond lengths are 2.43 Å. Sr(1) is bonded in a 7-coordinate geometry to one Li(1), three equivalent Fe(1), and three equivalent Fe(2) atoms. All Sr(1)-Fe(1) bond lengths are 1.97 Å. All Sr(1)-Fe(2) bond lengths are 3.07 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(2) is bonded in a 6-coordinate geometry to three equivalent Sr(1) and three equivalent Fe(1) atoms. All Fe(2)-Fe(1) bond lengths are 1.61 Å. In the second Fe site, Fe(1) is bonded in a 4-coordinate geometry to one Li(1), one Sr(1), one Fe(2), and two equivalent Fe(1) atoms. Both Fe(1)-Fe(1) bond lengths are 0.93 Å.