The material described by Fe3S is Cementite structured and crystallizes in the orthorhombic Pnma space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 3-coordinate geometry to three equivalent S(1) atoms. In the second Fe site, Fe(2) is bonded in a distorted bent 150 degrees geometry to two equivalent S(1) atoms. S(1) is bonded in a 8-coordinate geometry to two equivalent Fe(2) and six equivalent Fe(1) atoms. is represented by the CIF file [CIF]
data_Fe3S
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.336
_cell_length_b   4.966
_cell_length_c   7.017
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   185.950
_cell_formula_units_Z   4
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  0.097  0.733  0.052  1.0
  Fe  Fe1  1  0.403  0.233  0.448  1.0
  Fe  Fe2  1  0.903  0.267  0.552  1.0
  Fe  Fe3  1  0.597  0.767  0.948  1.0
  Fe  Fe4  1  0.903  0.267  0.948  1.0
  Fe  Fe5  1  0.597  0.767  0.552  1.0
  Fe  Fe6  1  0.097  0.733  0.448  1.0
  Fe  Fe7  1  0.403  0.233  0.052  1.0
  Fe  Fe8  1  0.706  0.531  0.250  1.0
  Fe  Fe9  1  0.794  0.031  0.250  1.0
  Fe  Fe10  1  0.294  0.469  0.750  1.0
  Fe  Fe11  1  0.206  0.969  0.750  1.0
  S  S12  1  0.083  0.346  0.250  1.0
  S  S13  1  0.417  0.846  0.250  1.0
  S  S14  1  0.917  0.654  0.750  1.0
  S  S15  1  0.583  0.154  0.750  1.0
[/CIF]
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The material described by Fe3S is Cementite structured and crystallizes in the orthorhombic Pnma space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 3-coordinate geometry to three equivalent S(1) atoms. In the second Fe site, Fe(2) is bonded in a distorted bent 150 degrees geometry to two equivalent S(1) atoms. S(1) is bonded in a 8-coordinate geometry to two equivalent Fe(2) and six equivalent Fe(1) atoms. is represented by the CIF file [CIF]
data_Fe3S
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.336
_cell_length_b   4.966
_cell_length_c   7.017
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   185.950
_cell_formula_units_Z   4
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  0.097  0.733  0.052  1.0
  Fe  Fe1  1  0.403  0.233  0.448  1.0
  Fe  Fe2  1  0.903  0.267  0.552  1.0
  Fe  Fe3  1  0.597  0.767  0.948  1.0
  Fe  Fe4  1  0.903  0.267  0.948  1.0
  Fe  Fe5  1  0.597  0.767  0.552  1.0
  Fe  Fe6  1  0.097  0.733  0.448  1.0
  Fe  Fe7  1  0.403  0.233  0.052  1.0
  Fe  Fe8  1  0.706  0.531  0.250  1.0
  Fe  Fe9  1  0.794  0.031  0.250  1.0
  Fe  Fe10  1  0.294  0.469  0.750  1.0
  Fe  Fe11  1  0.206  0.969  0.750  1.0
  S  S12  1  0.083  0.346  0.250  1.0
  S  S13  1  0.417  0.846  0.250  1.0
  S  S14  1  0.917  0.654  0.750  1.0
  S  S15  1  0.583  0.154  0.750  1.0
[/CIF]
.