The crystal structure described by Fe7S8 crystallizes in the triclinic P1 space group. There are fourteen inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 6-coordinate geometry to one S(11), one S(13), one S(15), one S(16), one S(2), and one S(4) atom. In the second Fe site, Fe(2) is bonded to one S(1), one S(13), one S(16), one S(2), one S(4), and one S(6) atom to form a mixture of distorted edge and corner-sharing FeS6 octahedra. The corner-sharing octahedral tilt angles range from 47-57°. In the third Fe site, Fe(3) is bonded in a 6-coordinate geometry to one S(1), one S(13), one S(14), one S(15), one S(16), and one S(2) atom. In the fourth Fe site, Fe(4) is bonded to one S(1), one S(16), one S(3), one S(4), one S(6), and one S(8) atom to form a mixture of distorted edge, face, and corner-sharing FeS6 octahedra. The corner-sharing octahedral tilt angles range from 44-57°. In the fifth Fe site, Fe(5) is bonded to one S(1), one S(15), one S(16), one S(2), one S(3), and one S(4) atom to form a mixture of distorted edge, face, and corner-sharing FeS6 octahedra. The corner-sharing octahedral tilt angles range from 44-56°. In the sixth Fe site, Fe(6) is bonded in a 6-coordinate geometry to one S(1), one S(2), one S(3), one S(4), one S(5), and one S(6) atom. In the seventh Fe site, Fe(7) is bonded in a 6-coordinate geometry to one S(10), one S(12), one S(3), one S(5), one S(7), and one S(8) atom. In the eighth Fe site, Fe(8) is bonded to one S(3), one S(4), one S(5), one S(6), one S(7), and one S(8) atom to form a mixture of edge, face, and corner-sharing FeS6 octahedra. The corner-sharing octahedral tilt angles range from 48-55°. In the ninth Fe site, Fe(9) is bonded in a 6-coordinate geometry to one S(10), one S(5), one S(6), one S(7), one S(8), and one S(9) atom. In the tenth Fe site, Fe(10) is bonded to one S(10), one S(12), one S(14), one S(5), one S(7), and one S(9) atom to form a mixture of distorted edge, face, and corner-sharing FeS6 octahedra. The corner-sharing octahedral tilt angles range from 43-55°. In the eleventh Fe site, Fe(11) is bonded to one S(11), one S(12), one S(14), one S(15), one S(7), and one S(9) atom to form a mixture of distorted edge, face, and corner-sharing FeS6 octahedra. The corner-sharing octahedral tilt angles range from 45-55°. In the twelfth Fe site, Fe(12) is bonded to one S(10), one S(11), one S(12), one S(7), one S(8), and one S(9) atom to form a mixture of distorted edge, face, and corner-sharing FeS6 octahedra. The corner-sharing octahedral tilt angles range from 48-57°. In the thirteenth Fe site, Fe(13) is bonded to one S(11), one S(13), one S(14), one S(15), one S(2), and one S(9) atom to form a mixture of edge, face, and corner-sharing FeS6 octahedra. The corner-sharing octahedral tilt angles range from 48-56°. In the fourteenth Fe site, Fe(14) is bonded to one S(10), one S(11), one S(12), one S(13), one S(14), and one S(9) atom to form a mixture of distorted edge, face, and corner-sharing FeS6 octahedra. The corner-sharing octahedral tilt angles range from 43-57°. There are sixteen inequivalent S sites. In the first S site, S(1) is bonded in a 5-coordinate geometry to one Fe(2), one Fe(3), one Fe(4), one Fe(5), and one Fe(6) atom. In the second S site, S(2) is bonded in a 6-coordinate geometry to one Fe(1), one Fe(13), one Fe(2), one Fe(3), one Fe(5), and one Fe(6) atom. In the third S site, S(3) is bonded in a 5-coordinate geometry to one Fe(4), one Fe(5), one Fe(6), one Fe(7), and one Fe(8) atom. In the fourth S site, S(4) is bonded in a 6-coordinate geometry to one Fe(1), one Fe(2), one Fe(4), one Fe(5), one Fe(6), and one Fe(8) atom. In the fifth S site, S(5) is bonded in a 5-coordinate geometry to one Fe(10), one Fe(6), one Fe(7), one Fe(8), and one Fe(9) atom. In the sixth S site, S(6) is bonded in a 5-coordinate geometry to one Fe(2), one Fe(4), one Fe(6), one Fe(8), and one Fe(9) atom. In the seventh S site, S(7) is bonded in a 6-coordinate geometry to one Fe(10), one Fe(11), one Fe(12), one Fe(7), one Fe(8), and one Fe(9) atom. In the eighth S site, S(8) is bonded in a 5-coordinate geometry to one Fe(12), one Fe(4), one Fe(7), one Fe(8), and one Fe(9) atom. In the ninth S site, S(9) is bonded in a 6-coordinate geometry to one Fe(10), one Fe(11), one Fe(12), one Fe(13), one Fe(14), and one Fe(9) atom. In the tenth S site, S(10) is bonded in a 5-coordinate geometry to one Fe(10), one Fe(12), one Fe(14), one Fe(7), and one Fe(9) atom. In the eleventh S site, S(11) is bonded in a 5-coordinate geometry to one Fe(1), one Fe(11), one Fe(12), one Fe(13), and one Fe(14) atom. In the twelfth S site, S(12) is bonded in a 5-coordinate geometry to one Fe(10), one Fe(11), one Fe(12), one Fe(14), and one Fe(7) atom. In the thirteenth S site, S(13) is bonded in a 5-coordinate geometry to one Fe(1), one Fe(13), one Fe(14), one Fe(2), and one Fe(3) atom. In the fourteenth S site, S(14) is bonded in a 5-coordinate geometry to one Fe(10), one Fe(11), one Fe(13), one Fe(14), and one Fe(3) atom. In the fifteenth S site, S(15) is bonded in a 5-coordinate geometry to one Fe(1), one Fe(11), one Fe(13), one Fe(3), and one Fe(5) atom. In the sixteenth S site, S(16) is bonded in a 5-coordinate geometry to one Fe(1), one Fe(2), one Fe(3), one Fe(4), and one Fe(5) atom. is represented by the CIF file [CIF]
data_Fe7S8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.250
_cell_length_b   12.074
_cell_length_c   5.718
_cell_angle_alpha   89.939
_cell_angle_beta   89.922
_cell_angle_gamma   113.397
_symmetry_Int_Tables_number   1
_cell_volume   396.019
_cell_formula_units_Z   2
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  0.045  0.011  0.986  1.0
  Fe  Fe1  1  0.283  0.145  0.540  1.0
  Fe  Fe2  1  0.451  0.982  0.477  1.0
  Fe  Fe3  1  0.545  0.267  0.980  1.0
  Fe  Fe4  1  0.715  0.103  0.038  1.0
  Fe  Fe5  1  0.961  0.241  0.490  1.0
  Fe  Fe6  1  0.951  0.479  0.017  1.0
  Fe  Fe7  1  0.251  0.375  0.002  1.0
  Fe  Fe8  1  0.539  0.509  0.511  1.0
  Fe  Fe9  1  0.213  0.603  0.463  1.0
  Fe  Fe10  1  0.466  0.743  0.008  1.0
  Fe  Fe11  1  0.788  0.646  0.964  1.0
  Fe  Fe12  1  0.749  0.876  0.500  1.0
  Fe  Fe13  1  0.046  0.770  0.518  1.0
  S  S14  1  0.615  0.193  0.338  1.0
  S  S15  1  0.869  0.063  0.678  1.0
  S  S16  1  0.890  0.297  0.838  1.0
  S  S17  1  0.133  0.187  0.177  1.0
  S  S18  1  0.111  0.422  0.326  1.0
  S  S19  1  0.387  0.327  0.674  1.0
  S  S20  1  0.366  0.563  0.823  1.0
  S  S21  1  0.610  0.452  0.162  1.0
  S  S22  1  0.634  0.687  0.325  1.0
  S  S23  1  0.884  0.556  0.664  1.0
  S  S24  1  0.885  0.828  0.828  1.0
  S  S25  1  0.119  0.694  0.164  1.0
  S  S26  1  0.109  0.953  0.338  1.0
  S  S27  1  0.389  0.799  0.661  1.0
  S  S28  1  0.610  0.922  0.175  1.0
  S  S29  1  0.388  0.056  0.835  1.0
[/CIF]
.
The crystal structure described by Fe7S8 crystallizes in the triclinic P1 space group. There are fourteen inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 6-coordinate geometry to one S(11), one S(13), one S(15), one S(16), one S(2), and one S(4) atom. In the second Fe site, Fe(2) is bonded to one S(1), one S(13), one S(16), one S(2), one S(4), and one S(6) atom to form a mixture of distorted edge and corner-sharing FeS6 octahedra. The corner-sharing octahedral tilt angles range from 47-57°. In the third Fe site, Fe(3) is bonded in a 6-coordinate geometry to one S(1), one S(13), one S(14), one S(15), one S(16), and one S(2) atom. In the fourth Fe site, Fe(4) is bonded to one S(1), one S(16), one S(3), one S(4), one S(6), and one S(8) atom to form a mixture of distorted edge, face, and corner-sharing FeS6 octahedra. The corner-sharing octahedral tilt angles range from 44-57°. In the fifth Fe site, Fe(5) is bonded to one S(1), one S(15), one S(16), one S(2), one S(3), and one S(4) atom to form a mixture of distorted edge, face, and corner-sharing FeS6 octahedra. The corner-sharing octahedral tilt angles range from 44-56°. In the sixth Fe site, Fe(6) is bonded in a 6-coordinate geometry to one S(1), one S(2), one S(3), one S(4), one S(5), and one S(6) atom. In the seventh Fe site, Fe(7) is bonded in a 6-coordinate geometry to one S(10), one S(12), one S(3), one S(5), one S(7), and one S(8) atom. In the eighth Fe site, Fe(8) is bonded to one S(3), one S(4), one S(5), one S(6), one S(7), and one S(8) atom to form a mixture of edge, face, and corner-sharing FeS6 octahedra. The corner-sharing octahedral tilt angles range from 48-55°. In the ninth Fe site, Fe(9) is bonded in a 6-coordinate geometry to one S(10), one S(5), one S(6), one S(7), one S(8), and one S(9) atom. In the tenth Fe site, Fe(10) is bonded to one S(10), one S(12), one S(14), one S(5), one S(7), and one S(9) atom to form a mixture of distorted edge, face, and corner-sharing FeS6 octahedra. The corner-sharing octahedral tilt angles range from 43-55°. In the eleventh Fe site, Fe(11) is bonded to one S(11), one S(12), one S(14), one S(15), one S(7), and one S(9) atom to form a mixture of distorted edge, face, and corner-sharing FeS6 octahedra. The corner-sharing octahedral tilt angles range from 45-55°. In the twelfth Fe site, Fe(12) is bonded to one S(10), one S(11), one S(12), one S(7), one S(8), and one S(9) atom to form a mixture of distorted edge, face, and corner-sharing FeS6 octahedra. The corner-sharing octahedral tilt angles range from 48-57°. In the thirteenth Fe site, Fe(13) is bonded to one S(11), one S(13), one S(14), one S(15), one S(2), and one S(9) atom to form a mixture of edge, face, and corner-sharing FeS6 octahedra. The corner-sharing octahedral tilt angles range from 48-56°. In the fourteenth Fe site, Fe(14) is bonded to one S(10), one S(11), one S(12), one S(13), one S(14), and one S(9) atom to form a mixture of distorted edge, face, and corner-sharing FeS6 octahedra. The corner-sharing octahedral tilt angles range from 43-57°. There are sixteen inequivalent S sites. In the first S site, S(1) is bonded in a 5-coordinate geometry to one Fe(2), one Fe(3), one Fe(4), one Fe(5), and one Fe(6) atom. In the second S site, S(2) is bonded in a 6-coordinate geometry to one Fe(1), one Fe(13), one Fe(2), one Fe(3), one Fe(5), and one Fe(6) atom. In the third S site, S(3) is bonded in a 5-coordinate geometry to one Fe(4), one Fe(5), one Fe(6), one Fe(7), and one Fe(8) atom. In the fourth S site, S(4) is bonded in a 6-coordinate geometry to one Fe(1), one Fe(2), one Fe(4), one Fe(5), one Fe(6), and one Fe(8) atom. In the fifth S site, S(5) is bonded in a 5-coordinate geometry to one Fe(10), one Fe(6), one Fe(7), one Fe(8), and one Fe(9) atom. In the sixth S site, S(6) is bonded in a 5-coordinate geometry to one Fe(2), one Fe(4), one Fe(6), one Fe(8), and one Fe(9) atom. In the seventh S site, S(7) is bonded in a 6-coordinate geometry to one Fe(10), one Fe(11), one Fe(12), one Fe(7), one Fe(8), and one Fe(9) atom. In the eighth S site, S(8) is bonded in a 5-coordinate geometry to one Fe(12), one Fe(4), one Fe(7), one Fe(8), and one Fe(9) atom. In the ninth S site, S(9) is bonded in a 6-coordinate geometry to one Fe(10), one Fe(11), one Fe(12), one Fe(13), one Fe(14), and one Fe(9) atom. In the tenth S site, S(10) is bonded in a 5-coordinate geometry to one Fe(10), one Fe(12), one Fe(14), one Fe(7), and one Fe(9) atom. In the eleventh S site, S(11) is bonded in a 5-coordinate geometry to one Fe(1), one Fe(11), one Fe(12), one Fe(13), and one Fe(14) atom. In the twelfth S site, S(12) is bonded in a 5-coordinate geometry to one Fe(10), one Fe(11), one Fe(12), one Fe(14), and one Fe(7) atom. In the thirteenth S site, S(13) is bonded in a 5-coordinate geometry to one Fe(1), one Fe(13), one Fe(14), one Fe(2), and one Fe(3) atom. In the fourteenth S site, S(14) is bonded in a 5-coordinate geometry to one Fe(10), one Fe(11), one Fe(13), one Fe(14), and one Fe(3) atom. In the fifteenth S site, S(15) is bonded in a 5-coordinate geometry to one Fe(1), one Fe(11), one Fe(13), one Fe(3), and one Fe(5) atom. In the sixteenth S site, S(16) is bonded in a 5-coordinate geometry to one Fe(1), one Fe(2), one Fe(3), one Fe(4), and one Fe(5) atom. is represented by the CIF file [CIF]
data_Fe7S8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.250
_cell_length_b   12.074
_cell_length_c   5.718
_cell_angle_alpha   89.939
_cell_angle_beta   89.922
_cell_angle_gamma   113.397
_symmetry_Int_Tables_number   1
_cell_volume   396.019
_cell_formula_units_Z   2
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  0.045  0.011  0.986  1.0
  Fe  Fe1  1  0.283  0.145  0.540  1.0
  Fe  Fe2  1  0.451  0.982  0.477  1.0
  Fe  Fe3  1  0.545  0.267  0.980  1.0
  Fe  Fe4  1  0.715  0.103  0.038  1.0
  Fe  Fe5  1  0.961  0.241  0.490  1.0
  Fe  Fe6  1  0.951  0.479  0.017  1.0
  Fe  Fe7  1  0.251  0.375  0.002  1.0
  Fe  Fe8  1  0.539  0.509  0.511  1.0
  Fe  Fe9  1  0.213  0.603  0.463  1.0
  Fe  Fe10  1  0.466  0.743  0.008  1.0
  Fe  Fe11  1  0.788  0.646  0.964  1.0
  Fe  Fe12  1  0.749  0.876  0.500  1.0
  Fe  Fe13  1  0.046  0.770  0.518  1.0
  S  S14  1  0.615  0.193  0.338  1.0
  S  S15  1  0.869  0.063  0.678  1.0
  S  S16  1  0.890  0.297  0.838  1.0
  S  S17  1  0.133  0.187  0.177  1.0
  S  S18  1  0.111  0.422  0.326  1.0
  S  S19  1  0.387  0.327  0.674  1.0
  S  S20  1  0.366  0.563  0.823  1.0
  S  S21  1  0.610  0.452  0.162  1.0
  S  S22  1  0.634  0.687  0.325  1.0
  S  S23  1  0.884  0.556  0.664  1.0
  S  S24  1  0.885  0.828  0.828  1.0
  S  S25  1  0.119  0.694  0.164  1.0
  S  S26  1  0.109  0.953  0.338  1.0
  S  S27  1  0.389  0.799  0.661  1.0
  S  S28  1  0.610  0.922  0.175  1.0
  S  S29  1  0.388  0.056  0.835  1.0
[/CIF]
.