The material structure described by FeS is Modderite-like structured and crystallizes in the triclinic P1 space group. There are eleven inequivalent Fe sites. In the first Fe site, Fe(1,7) is bonded in a 6-coordinate geometry to one S(10), one S(11), one S(12), one S(3), one S(6), and one S(8) atom. In the second Fe site, Fe(2) is bonded in a 6-coordinate geometry to one S(1), one S(11), one S(3), one S(4), one S(5), and one S(8) atom. In the third Fe site, Fe(3) is bonded in a 6-coordinate geometry to one S(10), one S(11), one S(12), one S(3), one S(6), and one S(8) atom. In the fourth Fe site, Fe(4) is bonded in a 6-coordinate geometry to one S(10), one S(11), one S(12), one S(3), one S(6), and one S(8) atom. In the fifth Fe site, Fe(5) is bonded in a 6-coordinate geometry to one S(1), one S(2), one S(4), one S(5), one S(7), and one S(9) atom. In the sixth Fe site, Fe(6) is bonded in a 6-coordinate geometry to one S(1), one S(2), one S(4), one S(5), one S(7), and one S(9) atom. In the seventh Fe site, Fe(8) is bonded in a 6-coordinate geometry to one S(10), one S(12), one S(2), one S(6), one S(7), and one S(9) atom. In the eighth Fe site, Fe(9) is bonded in a 6-coordinate geometry to one S(1), one S(11), one S(3), one S(4), one S(5), and one S(8) atom. In the ninth Fe site, Fe(10) is bonded in a 6-coordinate geometry to one S(1), one S(2), one S(4), one S(5), one S(7), and one S(9) atom. In the tenth Fe site, Fe(11) is bonded in a 6-coordinate geometry to one S(10), one S(12), one S(2), one S(6), one S(7), and one S(9) atom. In the eleventh Fe site, Fe(12) is bonded in a 6-coordinate geometry to one S(1), one S(11), one S(3), one S(4), one S(5), and one S(8) atom. There are twelve inequivalent S sites. In the first S site, S(1) is bonded in a 6-coordinate geometry to one Fe(10), one Fe(12), one Fe(2), one Fe(5), one Fe(6), and one Fe(9) atom. In the second S site, S(2) is bonded in a 6-coordinate geometry to one Fe(1,7); one Fe(10); one Fe(11); one Fe(5); one Fe(6); and one Fe(8) atom. In the third S site, S(3) is bonded in a 6-coordinate geometry to one Fe(1,7); one Fe(12); one Fe(2); one Fe(3); one Fe(4); and one Fe(9) atom. In the fourth S site, S(4) is bonded in a 6-coordinate geometry to one Fe(10), one Fe(12), one Fe(2), one Fe(5), one Fe(6), and one Fe(9) atom. In the fifth S site, S(5) is bonded in a 6-coordinate geometry to one Fe(10), one Fe(12), one Fe(2), one Fe(5), one Fe(6), and one Fe(9) atom. In the sixth S site, S(6) is bonded in a 6-coordinate geometry to one Fe(11); one Fe(3); one Fe(4); one Fe(8); and two equivalent Fe(1,7) atoms. In the seventh S site, S(7) is bonded in a 6-coordinate geometry to one Fe(1,7); one Fe(10); one Fe(11); one Fe(5); one Fe(6); and one Fe(8) atom. In the eighth S site, S(8) is bonded in a 6-coordinate geometry to one Fe(1,7); one Fe(12); one Fe(2); one Fe(3); one Fe(4); and one Fe(9) atom. In the ninth S site, S(9) is bonded in a 6-coordinate geometry to one Fe(1,7); one Fe(10); one Fe(11); one Fe(5); one Fe(6); and one Fe(8) atom. In the tenth S site, S(10) is bonded in a 6-coordinate geometry to one Fe(11); one Fe(3); one Fe(4); one Fe(8); and two equivalent Fe(1,7) atoms. In the eleventh S site, S(11) is bonded in a 6-coordinate geometry to one Fe(1,7); one Fe(12); one Fe(2); one Fe(3); one Fe(4); and one Fe(9) atom. In the twelfth S site, S(12) is bonded in a 6-coordinate geometry to one Fe(11); one Fe(3); one Fe(4); one Fe(8); and two equivalent Fe(1,7) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_FeS
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.897
_cell_length_b   11.421
_cell_length_c   5.895
_cell_angle_alpha   89.970
_cell_angle_beta   119.989
_cell_angle_gamma   90.011
_symmetry_Int_Tables_number   1
_cell_volume   343.850
_cell_formula_units_Z   12
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  0.679  0.621  0.605  1.0
  Fe  Fe1  1  0.606  0.379  0.679  1.0
  Fe  Fe2  1  0.394  0.621  0.073  1.0
  Fe  Fe3  1  0.927  0.621  0.321  1.0
  Fe  Fe4  1  0.605  0.121  0.679  1.0
  Fe  Fe5  1  0.322  0.121  0.927  1.0
  Fe  Fe6  1  0.927  0.879  0.321  1.0
  Fe  Fe7  1  0.395  0.879  0.073  1.0
  Fe  Fe8  1  0.321  0.379  0.926  1.0
  Fe  Fe9  1  0.073  0.121  0.394  1.0
  Fe  Fe10  1  0.679  0.879  0.605  1.0
  Fe  Fe11  1  0.073  0.379  0.395  1.0
  S  S12  1  0.002  0.250  0.662  1.0
  S  S13  1  0.333  0.975  0.667  1.0
  S  S14  1  0.667  0.474  0.333  1.0
  S  S15  1  0.338  0.250  0.340  1.0
  S  S16  1  0.660  0.250  0.997  1.0
  S  S17  1  0.341  0.750  0.337  1.0
  S  S18  1  1.000  1.000  0.000  1.0
  S  S19  1  0.334  0.525  0.667  1.0
  S  S20  1  0.666  0.026  0.333  1.0
  S  S21  1  0.997  0.750  0.659  1.0
  S  S22  1  0.000  0.500  1.000  1.0
  S  S23  1  0.663  0.750  0.004  1.0
[/CIF]
.
The material structure described by FeS is Modderite-like structured and crystallizes in the triclinic P1 space group. There are eleven inequivalent Fe sites. In the first Fe site, Fe(1,7) is bonded in a 6-coordinate geometry to one S(10), one S(11), one S(12), one S(3), one S(6), and one S(8) atom. In the second Fe site, Fe(2) is bonded in a 6-coordinate geometry to one S(1), one S(11), one S(3), one S(4), one S(5), and one S(8) atom. In the third Fe site, Fe(3) is bonded in a 6-coordinate geometry to one S(10), one S(11), one S(12), one S(3), one S(6), and one S(8) atom. In the fourth Fe site, Fe(4) is bonded in a 6-coordinate geometry to one S(10), one S(11), one S(12), one S(3), one S(6), and one S(8) atom. In the fifth Fe site, Fe(5) is bonded in a 6-coordinate geometry to one S(1), one S(2), one S(4), one S(5), one S(7), and one S(9) atom. In the sixth Fe site, Fe(6) is bonded in a 6-coordinate geometry to one S(1), one S(2), one S(4), one S(5), one S(7), and one S(9) atom. In the seventh Fe site, Fe(8) is bonded in a 6-coordinate geometry to one S(10), one S(12), one S(2), one S(6), one S(7), and one S(9) atom. In the eighth Fe site, Fe(9) is bonded in a 6-coordinate geometry to one S(1), one S(11), one S(3), one S(4), one S(5), and one S(8) atom. In the ninth Fe site, Fe(10) is bonded in a 6-coordinate geometry to one S(1), one S(2), one S(4), one S(5), one S(7), and one S(9) atom. In the tenth Fe site, Fe(11) is bonded in a 6-coordinate geometry to one S(10), one S(12), one S(2), one S(6), one S(7), and one S(9) atom. In the eleventh Fe site, Fe(12) is bonded in a 6-coordinate geometry to one S(1), one S(11), one S(3), one S(4), one S(5), and one S(8) atom. There are twelve inequivalent S sites. In the first S site, S(1) is bonded in a 6-coordinate geometry to one Fe(10), one Fe(12), one Fe(2), one Fe(5), one Fe(6), and one Fe(9) atom. In the second S site, S(2) is bonded in a 6-coordinate geometry to one Fe(1,7); one Fe(10); one Fe(11); one Fe(5); one Fe(6); and one Fe(8) atom. In the third S site, S(3) is bonded in a 6-coordinate geometry to one Fe(1,7); one Fe(12); one Fe(2); one Fe(3); one Fe(4); and one Fe(9) atom. In the fourth S site, S(4) is bonded in a 6-coordinate geometry to one Fe(10), one Fe(12), one Fe(2), one Fe(5), one Fe(6), and one Fe(9) atom. In the fifth S site, S(5) is bonded in a 6-coordinate geometry to one Fe(10), one Fe(12), one Fe(2), one Fe(5), one Fe(6), and one Fe(9) atom. In the sixth S site, S(6) is bonded in a 6-coordinate geometry to one Fe(11); one Fe(3); one Fe(4); one Fe(8); and two equivalent Fe(1,7) atoms. In the seventh S site, S(7) is bonded in a 6-coordinate geometry to one Fe(1,7); one Fe(10); one Fe(11); one Fe(5); one Fe(6); and one Fe(8) atom. In the eighth S site, S(8) is bonded in a 6-coordinate geometry to one Fe(1,7); one Fe(12); one Fe(2); one Fe(3); one Fe(4); and one Fe(9) atom. In the ninth S site, S(9) is bonded in a 6-coordinate geometry to one Fe(1,7); one Fe(10); one Fe(11); one Fe(5); one Fe(6); and one Fe(8) atom. In the tenth S site, S(10) is bonded in a 6-coordinate geometry to one Fe(11); one Fe(3); one Fe(4); one Fe(8); and two equivalent Fe(1,7) atoms. In the eleventh S site, S(11) is bonded in a 6-coordinate geometry to one Fe(1,7); one Fe(12); one Fe(2); one Fe(3); one Fe(4); and one Fe(9) atom. In the twelfth S site, S(12) is bonded in a 6-coordinate geometry to one Fe(11); one Fe(3); one Fe(4); one Fe(8); and two equivalent Fe(1,7) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_FeS
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.897
_cell_length_b   11.421
_cell_length_c   5.895
_cell_angle_alpha   89.970
_cell_angle_beta   119.989
_cell_angle_gamma   90.011
_symmetry_Int_Tables_number   1
_cell_volume   343.850
_cell_formula_units_Z   12
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  0.679  0.621  0.605  1.0
  Fe  Fe1  1  0.606  0.379  0.679  1.0
  Fe  Fe2  1  0.394  0.621  0.073  1.0
  Fe  Fe3  1  0.927  0.621  0.321  1.0
  Fe  Fe4  1  0.605  0.121  0.679  1.0
  Fe  Fe5  1  0.322  0.121  0.927  1.0
  Fe  Fe6  1  0.927  0.879  0.321  1.0
  Fe  Fe7  1  0.395  0.879  0.073  1.0
  Fe  Fe8  1  0.321  0.379  0.926  1.0
  Fe  Fe9  1  0.073  0.121  0.394  1.0
  Fe  Fe10  1  0.679  0.879  0.605  1.0
  Fe  Fe11  1  0.073  0.379  0.395  1.0
  S  S12  1  0.002  0.250  0.662  1.0
  S  S13  1  0.333  0.975  0.667  1.0
  S  S14  1  0.667  0.474  0.333  1.0
  S  S15  1  0.338  0.250  0.340  1.0
  S  S16  1  0.660  0.250  0.997  1.0
  S  S17  1  0.341  0.750  0.337  1.0
  S  S18  1  1.000  1.000  0.000  1.0
  S  S19  1  0.334  0.525  0.667  1.0
  S  S20  1  0.666  0.026  0.333  1.0
  S  S21  1  0.997  0.750  0.659  1.0
  S  S22  1  0.000  0.500  1.000  1.0
  S  S23  1  0.663  0.750  0.004  1.0
[/CIF]
.