data_Fe11Si5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.56
_cell_length_b   5.56
_cell_length_c   5.56
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe11Si5
_chemical_formula_sum   'Fe11 Si5'
_cell_volume   172.24
_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
  Fe  Fe0  1  0.41  0.41  0.41  1.0
  Fe  Fe1  1  0.16  0.16  0.41  1.0
  Fe  Fe2  1  0.16  0.41  0.16  1.0
  Fe  Fe3  1  0.41  0.16  0.16  1.0
  Fe  Fe4  1  0.41  0.41  0.16  1.0
  Fe  Fe5  1  0.16  0.16  0.16  1.0
  Fe  Fe6  1  0.41  0.16  0.41  1.0
  Fe  Fe7  1  0.16  0.41  0.41  1.0
  Fe  Fe8  1  0.78  0.0  0.0  1.0
  Fe  Fe9  1  0.0  0.78  0.0  1.0
  Fe  Fe10  1  0.0  0.0  0.78  1.0
  Si  Si11  1  0.0  0.0  0.0  1.0
  Si  Si12  1  0.78  0.78  0.0  1.0
  Si  Si13  1  0.0  0.78  0.78  1.0
  Si  Si14  1  0.78  0.0  0.78  1.0
  Si  Si15  1  0.78  0.78  0.78  1.0

data_Fe11Si5
_symmetry_space_group_name_H-M   R3m
_cell_length_a   7.87
_cell_length_b   7.87
_cell_length_c   9.64
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Fe11Si5
_chemical_formula_sum   'Fe33 Si15'
_cell_volume   516.72
_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
  Fe  Fe0  9  0.07  0.15  0.93  1.0
  Fe  Fe1  9  0.08  0.17  0.32  1.0
  Fe  Fe2  9  0.17  0.08  0.24  1.0
  Fe  Fe3  3  0.0  0.0  0.16  1.0
  Fe  Fe4  3  0.0  0.0  0.41  1.0
  Si  Si5  9  0.15  0.07  0.85  1.0
  Si  Si6  3  0.0  0.0  0.0  1.0
  Si  Si7  3  0.0  0.0  0.78  1.0

Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Si Si Si Si Si
Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Si Si Si Si Si 0 7 o o o 0 6 o o o 0 4 o o o 1 5 o o o 1 7 o o o 1 6 o o o 2 5 o o o 2 7 o o o 2 4 o o o 3 5 o o o 3 6 o o o 3 4 o o o 5 11 o o o 8 12 o - o 8 14 o o - 8 11 + o o 9 12 - o o 9 13 o o - 9 11 o + o 10 14 - o o 10 13 o - o 10 11 o o + 12 15 o o - 13 15 - o o 14 15 o - o 
Fe11Si5 crystallizes in the trigonal R3m space group. There are seven inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a distorted T-shaped geometry to three equivalent Fe(3) atoms. All Fe(1)-Fe(3) bond lengths are 1.39 Å. In the second Fe site, Fe(2) is bonded in a distorted rectangular see-saw-like geometry to one Fe(4), one Fe(5), and two equivalent Fe(3) atoms. The Fe(2)-Fe(4) bond length is 1.39 Å. The Fe(2)-Fe(5) bond length is 2.42 Å. Both Fe(2)-Fe(3) bond lengths are 1.39 Å. In the third Fe site, Fe(3) is bonded in a distorted rectangular see-saw-like geometry to one Fe(1) and two equivalent Fe(2) atoms. In the fourth Fe site, Fe(4) is bonded in a rectangular see-saw-like geometry to three equivalent Fe(2) and one Si(1) atom. The Fe(4)-Si(1) bond length is 1.51 Å. In the fifth Fe site, Fe(5) is bonded in a 3-coordinate geometry to one Fe(2), one Si(1), and two equivalent Si(2) atoms. The Fe(5)-Si(1) bond length is 1.21 Å. Both Fe(5)-Si(2) bond lengths are 1.21 Å. In the sixth Fe site, Fe(3) is bonded in a distorted rectangular see-saw-like geometry to one Fe(1) and two equivalent Fe(2) atoms. The Fe(3)-Fe(1) bond length is 1.39 Å. Both Fe(3)-Fe(2) bond lengths are 1.39 Å. In the seventh Fe site, Fe(3) is bonded in a distorted rectangular see-saw-like geometry to one Fe(1) and two equivalent Fe(2) atoms. The Fe(3)-Fe(1) bond length is 1.39 Å. Both Fe(3)-Fe(2) bond lengths are 1.39 Å. There are three inequivalent Si sites. In the first Si site, Si(1) is bonded in a rectangular see-saw-like geometry to one Fe(4) and three equivalent Fe(5) atoms. In the second Si site, Si(2) is bonded in a 3-coordinate geometry to two equivalent Fe(5) and one Si(3) atom. The Si(2)-Si(3) bond length is 1.21 Å. In the third Si site, Si(3) is bonded in a distorted T-shaped geometry to three equivalent Si(2) atoms.