The material described by FeFeS crystallizes in the monoclinic Cm space group. There are fourteen inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a distorted bent 150 degrees geometry to one S(1) and one S(2) atom. In the second Fe site, Fe(2) is bonded in a 4-coordinate geometry to one S(2), one S(7), and two equivalent S(1) atoms. In the third Fe site, Fe(3) is bonded in a 3-coordinate geometry to one S(4) and two equivalent S(3) atoms. In the fourth Fe site, Fe(4) is bonded in a 3-coordinate geometry to one S(3) and two equivalent S(2) atoms. In the fifth Fe site, Fe(5) is bonded in a 3-coordinate geometry to one S(4) and two equivalent S(3) atoms. In the sixth Fe site, Fe(6) is bonded in a 3-coordinate geometry to one S(3) and two equivalent S(2) atoms. In the seventh Fe site, Fe(7) is bonded in a 3-coordinate geometry to one S(5) and two equivalent S(4) atoms. In the eighth Fe site, Fe(8) is bonded in a 3-coordinate geometry to one S(5) and two equivalent S(4) atoms. In the ninth Fe site, Fe(9) is bonded in a 3-coordinate geometry to one S(6) and two equivalent S(5) atoms. In the tenth Fe site, Fe(10) is bonded in a 3-coordinate geometry to one S(6) and two equivalent S(5) atoms. In the eleventh Fe site, Fe(11) is bonded in a 3-coordinate geometry to one S(7) and two equivalent S(6) atoms. In the twelfth Fe site, Fe(12) is bonded in a 3-coordinate geometry to one S(7) and two equivalent S(6) atoms. In the thirteenth Fe site, Fe(13) is bonded in a rectangular see-saw-like geometry to two equivalent S(1) and two equivalent S(7) atoms. In the fourteenth Fe site, Fe(14) is bonded in a distorted trigonal non-coplanar geometry to one S(1) and two equivalent S(7) atoms. There are seven inequivalent S sites. In the first S site, S(1) is bonded to one Fe(1), one Fe(14), two equivalent Fe(13), and two equivalent Fe(2) atoms to form distorted edge-sharing SFe6 pentagonal pyramids. In the second S site, S(2) is bonded in a 6-coordinate geometry to one Fe(1), one Fe(2), two equivalent Fe(4), and two equivalent Fe(6) atoms. In the third S site, S(3) is bonded to one Fe(4), one Fe(6), two equivalent Fe(3), and two equivalent Fe(5) atoms to form distorted edge-sharing SFe6 pentagonal pyramids. In the fourth S site, S(4) is bonded to one Fe(3), one Fe(5), two equivalent Fe(7), and two equivalent Fe(8) atoms to form distorted edge-sharing SFe6 pentagonal pyramids. In the fifth S site, S(5) is bonded to one Fe(7), one Fe(8), two equivalent Fe(10), and two equivalent Fe(9) atoms to form distorted edge-sharing SFe6 pentagonal pyramids. In the sixth S site, S(6) is bonded to one Fe(10), one Fe(9), two equivalent Fe(11), and two equivalent Fe(12) atoms to form distorted edge-sharing SFe6 pentagonal pyramids. In the seventh S site, S(7) is bonded in a 7-coordinate geometry to one Fe(11), one Fe(12), one Fe(2), two equivalent Fe(13), and two equivalent Fe(14) atoms. is represented by the CIF card [CIF]
data_Fe2S
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.114
_cell_length_b   5.114
_cell_length_c   17.845
_cell_angle_alpha   83.422
_cell_angle_beta   83.422
_cell_angle_gamma   34.153
_symmetry_Int_Tables_number   1
_cell_volume   260.104
_cell_formula_units_Z   7
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  0.465  0.465  0.149  1.0
  Fe  Fe1  1  0.293  0.293  0.055  1.0
  Fe  Fe2  1  0.042  0.042  0.381  1.0
  Fe  Fe3  1  0.895  0.895  0.257  1.0
  Fe  Fe4  1  0.321  0.321  0.412  1.0
  Fe  Fe5  1  0.609  0.609  0.249  1.0
  Fe  Fe6  1  0.735  0.735  0.553  1.0
  Fe  Fe7  1  0.470  0.470  0.522  1.0
  Fe  Fe8  1  0.169  0.169  0.695  1.0
  Fe  Fe9  1  0.880  0.880  0.671  1.0
  Fe  Fe10  1  0.588  0.588  0.839  1.0
  Fe  Fe11  1  0.305  0.305  0.812  1.0
  Fe  Fe12  1  0.005  0.005  0.987  1.0
  Fe  Fe13  1  0.735  0.735  0.941  1.0
  S  S14  1  0.627  0.627  0.056  1.0
  S  S15  1  0.244  0.244  0.185  1.0
  S  S16  1  0.720  0.720  0.348  1.0
  S  S17  1  0.133  0.133  0.491  1.0
  S  S18  1  0.546  0.546  0.634  1.0
  S  S19  1  0.977  0.977  0.779  1.0
  S  S20  1  0.398  0.398  0.925  1.0
[/CIF]
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The material described by FeFeS crystallizes in the monoclinic Cm space group. There are fourteen inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a distorted bent 150 degrees geometry to one S(1) and one S(2) atom. In the second Fe site, Fe(2) is bonded in a 4-coordinate geometry to one S(2), one S(7), and two equivalent S(1) atoms. In the third Fe site, Fe(3) is bonded in a 3-coordinate geometry to one S(4) and two equivalent S(3) atoms. In the fourth Fe site, Fe(4) is bonded in a 3-coordinate geometry to one S(3) and two equivalent S(2) atoms. In the fifth Fe site, Fe(5) is bonded in a 3-coordinate geometry to one S(4) and two equivalent S(3) atoms. In the sixth Fe site, Fe(6) is bonded in a 3-coordinate geometry to one S(3) and two equivalent S(2) atoms. In the seventh Fe site, Fe(7) is bonded in a 3-coordinate geometry to one S(5) and two equivalent S(4) atoms. In the eighth Fe site, Fe(8) is bonded in a 3-coordinate geometry to one S(5) and two equivalent S(4) atoms. In the ninth Fe site, Fe(9) is bonded in a 3-coordinate geometry to one S(6) and two equivalent S(5) atoms. In the tenth Fe site, Fe(10) is bonded in a 3-coordinate geometry to one S(6) and two equivalent S(5) atoms. In the eleventh Fe site, Fe(11) is bonded in a 3-coordinate geometry to one S(7) and two equivalent S(6) atoms. In the twelfth Fe site, Fe(12) is bonded in a 3-coordinate geometry to one S(7) and two equivalent S(6) atoms. In the thirteenth Fe site, Fe(13) is bonded in a rectangular see-saw-like geometry to two equivalent S(1) and two equivalent S(7) atoms. In the fourteenth Fe site, Fe(14) is bonded in a distorted trigonal non-coplanar geometry to one S(1) and two equivalent S(7) atoms. There are seven inequivalent S sites. In the first S site, S(1) is bonded to one Fe(1), one Fe(14), two equivalent Fe(13), and two equivalent Fe(2) atoms to form distorted edge-sharing SFe6 pentagonal pyramids. In the second S site, S(2) is bonded in a 6-coordinate geometry to one Fe(1), one Fe(2), two equivalent Fe(4), and two equivalent Fe(6) atoms. In the third S site, S(3) is bonded to one Fe(4), one Fe(6), two equivalent Fe(3), and two equivalent Fe(5) atoms to form distorted edge-sharing SFe6 pentagonal pyramids. In the fourth S site, S(4) is bonded to one Fe(3), one Fe(5), two equivalent Fe(7), and two equivalent Fe(8) atoms to form distorted edge-sharing SFe6 pentagonal pyramids. In the fifth S site, S(5) is bonded to one Fe(7), one Fe(8), two equivalent Fe(10), and two equivalent Fe(9) atoms to form distorted edge-sharing SFe6 pentagonal pyramids. In the sixth S site, S(6) is bonded to one Fe(10), one Fe(9), two equivalent Fe(11), and two equivalent Fe(12) atoms to form distorted edge-sharing SFe6 pentagonal pyramids. In the seventh S site, S(7) is bonded in a 7-coordinate geometry to one Fe(11), one Fe(12), one Fe(2), two equivalent Fe(13), and two equivalent Fe(14) atoms. is represented by the CIF card [CIF]
data_Fe2S
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.114
_cell_length_b   5.114
_cell_length_c   17.845
_cell_angle_alpha   83.422
_cell_angle_beta   83.422
_cell_angle_gamma   34.153
_symmetry_Int_Tables_number   1
_cell_volume   260.104
_cell_formula_units_Z   7
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  0.465  0.465  0.149  1.0
  Fe  Fe1  1  0.293  0.293  0.055  1.0
  Fe  Fe2  1  0.042  0.042  0.381  1.0
  Fe  Fe3  1  0.895  0.895  0.257  1.0
  Fe  Fe4  1  0.321  0.321  0.412  1.0
  Fe  Fe5  1  0.609  0.609  0.249  1.0
  Fe  Fe6  1  0.735  0.735  0.553  1.0
  Fe  Fe7  1  0.470  0.470  0.522  1.0
  Fe  Fe8  1  0.169  0.169  0.695  1.0
  Fe  Fe9  1  0.880  0.880  0.671  1.0
  Fe  Fe10  1  0.588  0.588  0.839  1.0
  Fe  Fe11  1  0.305  0.305  0.812  1.0
  Fe  Fe12  1  0.005  0.005  0.987  1.0
  Fe  Fe13  1  0.735  0.735  0.941  1.0
  S  S14  1  0.627  0.627  0.056  1.0
  S  S15  1  0.244  0.244  0.185  1.0
  S  S16  1  0.720  0.720  0.348  1.0
  S  S17  1  0.133  0.133  0.491  1.0
  S  S18  1  0.546  0.546  0.634  1.0
  S  S19  1  0.977  0.977  0.779  1.0
  S  S20  1  0.398  0.398  0.925  1.0
[/CIF]
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