data_Fe7S8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.25
_cell_length_b   5.72
_cell_length_c   11.18
_cell_angle_alpha   90.0
_cell_angle_beta   97.48
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe7S8
_chemical_formula_sum   'Fe14 S16'
_cell_volume   396.02
_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  0.21  0.64  0.81  1.0
  Fe  Fe1  1  0.06  0.09  0.32  1.0
  Fe  Fe2  1  0.64  0.73  0.13  1.0
  Fe  Fe3  1  0.16  0.59  0.95  1.0
  Fe  Fe4  1  0.74  0.23  0.76  1.0
  Fe  Fe5  1  0.58  0.78  0.27  1.0
  Fe  Fe6  1  0.38  0.1  0.63  1.0
  Fe  Fe7  1  0.76  0.01  0.78  1.0
  Fe  Fe8  1  0.91  0.92  0.3  1.0
  Fe  Fe9  1  0.42  0.65  0.25  1.0
  Fe  Fe10  1  0.88  0.06  0.78  1.0
  Fe  Fe11  1  0.37  0.51  0.83  1.0
  Fe  Fe12  1  0.04  0.87  0.3  1.0
  Fe  Fe13  1  0.41  0.96  0.46  1.0
  S  S14  1  0.65  0.93  0.8  1.0
  S  S15  1  0.86  0.88  0.24  1.0
  S  S16  1  0.87  0.79  0.64  1.0
  S  S17  1  0.94  0.02  0.85  1.0
  S  S18  1  0.65  0.86  0.26  1.0
  S  S19  1  0.83  0.86  0.31  1.0
  S  S20  1  0.57  0.71  0.69  1.0
  S  S21  1  0.63  0.93  0.93  1.0
  S  S22  1  0.23  0.85  0.39  1.0
  S  S23  1  0.84  0.8  0.77  1.0
  S  S24  1  0.14  0.72  0.82  1.0
  S  S25  1  0.96  0.94  0.31  1.0
  S  S26  1  0.93  0.94  0.44  1.0
  S  S27  1  0.17  0.78  0.16  1.0
  S  S28  1  0.97  1.0  0.77  1.0
  S  S29  1  0.14  0.79  0.28  1.0

data_Fe7S8
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.72
_cell_length_b   6.25
_cell_length_c   11.18
_cell_angle_alpha   97.48
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe7S8
_chemical_formula_sum   'Fe14 S16'
_cell_volume   396.02
_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  0.04  0.59  0.54  1.0
  Fe  Fe1  1  0.08  0.09  0.7  1.0
  Fe  Fe2  1  0.13  0.96  0.7  1.0
  Fe  Fe3  1  0.22  0.42  0.73  1.0
  Fe  Fe4  1  0.27  0.36  0.87  1.0
  Fe  Fe5  1  0.35  0.58  0.75  1.0
  Fe  Fe6  1  0.36  0.79  0.19  1.0
  Fe  Fe7  1  0.41  0.84  0.05  1.0
  Fe  Fe8  1  0.49  0.63  0.17  1.0
  Fe  Fe9  1  0.77  0.26  0.24  1.0
  Fe  Fe10  1  0.9  0.62  0.37  1.0
  Fe  Fe11  1  0.91  0.94  0.68  1.0
  Fe  Fe12  1  0.94  0.12  0.22  1.0
  Fe  Fe13  1  0.99  0.24  0.22  1.0
  S  S14  1  0.0  0.03  0.23  1.0
  S  S15  1  0.06  0.04  0.69  1.0
  S  S16  1  0.06  0.07  0.56  1.0
  S  S17  1  0.07  0.35  0.2  1.0
  S  S18  1  0.07  0.37  0.07  1.0
  S  S19  1  0.12  0.14  0.76  1.0
  S  S20  1  0.14  0.35  0.74  1.0
  S  S21  1  0.14  0.17  0.69  1.0
  S  S22  1  0.15  0.77  0.61  1.0
  S  S23  1  0.2  0.16  0.23  1.0
  S  S24  1  0.21  0.13  0.36  1.0
  S  S25  1  0.21  0.86  0.72  1.0
  S  S26  1  0.22  0.83  0.84  1.0
  S  S27  1  0.28  0.86  0.18  1.0
  S  S28  1  0.29  0.43  0.31  1.0
  S  S29  1  0.98  0.06  0.15  1.0

Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe S S S S S S S S S S S S S S S S
Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe S S S S S S S S S S S S S S S S 0 24 o o o 0 3 o o o 0 11 o o o 1 12 o - o 1 25 - - o 1 8 - - o 1 26 - - o 2 5 o o o 2 18 o o o 2 15 o o o 3 24 o o o 4 10 o o o 4 7 o o o 4 6 o o o 5 18 o o o 5 9 o o o 6 13 o - o 6 20 o - o 6 14 o - o 7 14 o - o 7 10 o o o 7 23 o - o 8 25 o o o 8 15 o o o 8 19 o o o 8 26 o o o 10 28 o - o 10 17 o o o 10 23 o - o 12 25 - o o 12 29 o o o 12 22 o o o 13 22 o o o 14 20 o o o 14 21 o o o 14 23 o o o 15 19 o o o 16 23 o o o 16 20 o o o 17 28 o - o 17 23 o - o 19 26 o o o 20 23 o o o 22 29 o o o 23 28 o o o 25 26 o o o 27 29 o o o 
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 single-bond geometry to one Fe(12), one S(11), and one S(7) atom. The Fe(1)-Fe(12) bond length is 1.25 Å. The Fe(1)-S(11) bond length is 0.67 Å. The Fe(1)-S(7) bond length is 2.77 Å. In the second Fe site, Fe(2) is bonded in a single-bond geometry to one S(12), one S(13), and one S(9) atom. The Fe(2)-S(12) bond length is 1.05 Å. The Fe(2)-S(13) bond length is 1.86 Å. The Fe(2)-S(9) bond length is 1.81 Å. In the third Fe site, Fe(3) is bonded in a 3-coordinate geometry to one S(2), one S(5), and one S(8) atom. The Fe(3)-S(2) bond length is 1.87 Å. The Fe(3)-S(5) bond length is 1.61 Å. The Fe(3)-S(8) bond length is 2.60 Å. In the fourth Fe site, Fe(4) is bonded in a 2-coordinate geometry to one S(11) and one S(14) atom. The Fe(4)-S(11) bond length is 1.61 Å. The Fe(4)-S(14) bond length is 2.60 Å. In the fifth Fe site, Fe(5) is bonded in a 1-coordinate geometry to one Fe(8) and one S(7) atom. The Fe(5)-Fe(8) bond length is 1.28 Å. The Fe(5)-S(7) bond length is 3.01 Å. In the sixth Fe site, Fe(6) is bonded in a single-bond geometry to one Fe(10) and one S(5) atom. The Fe(6)-Fe(10) bond length is 1.25 Å. The Fe(6)-S(5) bond length is 0.67 Å. In the seventh Fe site, Fe(7) is bonded in a 3-coordinate geometry to one Fe(14), one S(1), and one S(7) atom. The Fe(7)-Fe(14) bond length is 2.09 Å. The Fe(7)-S(1) bond length is 2.59 Å. The Fe(7)-S(7) bond length is 2.58 Å. In the eighth Fe site, Fe(8) is bonded in a distorted single-bond geometry to one Fe(11), one Fe(5), one S(1), and one S(10) atom. The Fe(8)-Fe(11) bond length is 0.86 Å. The Fe(8)-S(1) bond length is 0.82 Å. The Fe(8)-S(10) bond length is 1.33 Å. In the ninth Fe site, Fe(9) is bonded in a distorted single-bond geometry to one S(12), one S(13), one S(2), and one S(6) atom. The Fe(9)-S(12) bond length is 0.31 Å. The Fe(9)-S(13) bond length is 1.58 Å. The Fe(9)-S(2) bond length is 0.80 Å. The Fe(9)-S(6) bond length is 0.65 Å. In the tenth Fe site, Fe(10) is bonded in a 3-coordinate geometry to one Fe(6), one S(14), and one S(16) atom. The Fe(10)-S(14) bond length is 1.93 Å. The Fe(10)-S(16) bond length is 2.00 Å. In the eleventh Fe site, Fe(11) is bonded in a 3-coordinate geometry to one Fe(8), one S(15), and one S(4) atom. The Fe(11)-S(15) bond length is 0.65 Å. The Fe(11)-S(4) bond length is 0.80 Å. In the twelfth Fe site, Fe(12) is bonded in a distorted L-shaped geometry to one Fe(1) and one S(7) atom. The Fe(12)-S(7) bond length is 2.39 Å. In the thirteenth Fe site, Fe(13) is bonded in a distorted linear geometry to one S(12), one S(13), one S(16), and one S(9) atom. The Fe(13)-S(12) bond length is 0.67 Å. The Fe(13)-S(13) bond length is 1.89 Å. The Fe(13)-S(16) bond length is 0.82 Å. The Fe(13)-S(9) bond length is 1.45 Å. In the fourteenth Fe site, Fe(14) is bonded in a single-bond geometry to one Fe(7), one S(13), one S(7), and one S(9) atom. The Fe(14)-S(13) bond length is 3.22 Å. The Fe(14)-S(7) bond length is 3.05 Å. The Fe(14)-S(9) bond length is 1.45 Å. There are sixteen inequivalent S sites. In the first S site, S(1) is bonded in a single-bond geometry to one Fe(7), one Fe(8), one S(7), and one S(8) atom. The S(1)-S(7) bond length is 1.76 Å. The S(1)-S(8) bond length is 1.44 Å. In the second S site, S(2) is bonded in a distorted single-bond geometry to one Fe(3) and one Fe(9) atom. In the third S site, S(3) is bonded in a distorted single-bond geometry to one S(10), one S(13), and one S(7) atom. The S(3)-S(10) bond length is 1.52 Å. The S(3)-S(13) bond length is 2.41 Å. The S(3)-S(7) bond length is 2.12 Å. In the fourth S site, S(4) is bonded in a distorted single-bond geometry to one Fe(11) atom. In the fifth S site, S(5) is bonded in a single-bond geometry to one Fe(3) and one Fe(6) atom. In the sixth S site, S(6) is bonded in a single-bond geometry to one Fe(9) and one S(13) atom. The S(6)-S(13) bond length is 1.62 Å. In the seventh S site, S(7) is bonded in a 8-coordinate geometry to one Fe(1), one Fe(12), one Fe(14), one Fe(5), one Fe(7), one S(1), one S(10), and one S(3) atom. The S(7)-S(10) bond length is 1.86 Å. In the eighth S site, S(8) is bonded in a distorted bent 150 degrees geometry to one Fe(3) and one S(1) atom. In the ninth S site, S(9) is bonded in a 4-coordinate geometry to one Fe(13), one Fe(14), one Fe(2), one S(13), and one S(16) atom. The S(9)-S(13) bond length is 2.12 Å. The S(9)-S(16) bond length is 1.27 Å. In the tenth S site, S(10) is bonded in a distorted single-bond geometry to one Fe(8), one S(3), and one S(7) atom. In the eleventh S site, S(11) is bonded in a single-bond geometry to one Fe(1) and one Fe(4) atom. In the twelfth S site, S(12) is bonded in a 2-coordinate geometry to one Fe(13), one Fe(2), one Fe(9), and one S(13) atom. The S(12)-S(13) bond length is 1.52 Å. In the thirteenth S site, S(13) is bonded in a 8-coordinate geometry to one Fe(13), one Fe(14), one Fe(2), one Fe(9), one S(12), one S(3), one S(6), and one S(9) atom. In the fourteenth S site, S(14) is bonded in a 3-coordinate geometry to one Fe(10), one Fe(4), and one S(16) atom. The S(14)-S(16) bond length is 1.44 Å. In the fifteenth S site, S(15) is bonded in a single-bond geometry to one Fe(11) atom. In the sixteenth S site, S(16) is bonded in a single-bond geometry to one Fe(10), one Fe(13), one S(14), and one S(9) atom.