The material described by Na3FeS3 crystallizes in the monoclinic P2_1/c space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded in a 4-coordinate geometry to two equivalent S(1) and two equivalent S(2) atoms. In the second Na site, Na(2) is bonded in a 6-coordinate geometry to one Fe(1), one S(3), two equivalent S(1), and two equivalent S(2) atoms. In the third Na site, Na(3) is bonded in a 6-coordinate geometry to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms. Fe(1) is bonded to one Na(2), one S(1), one S(2), and two equivalent S(3) atoms to form distorted edge-sharing FeNaS4 tetrahedra. There are three inequivalent S sites. In the first S site, S(1) is bonded in a 7-coordinate geometry to two equivalent Na(1), two equivalent Na(2), two equivalent Na(3), and one Fe(1) atom. In the second S site, S(2) is bonded in a 7-coordinate geometry to two equivalent Na(1), two equivalent Na(2), two equivalent Na(3), and one Fe(1) atom. In the third S site, S(3) is bonded in a 3-coordinate geometry to one Na(2), two equivalent Na(3), and two equivalent Fe(1) atoms. is represented by the CIF card [CIF]
data_Na3FeS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.830
_cell_length_b   7.104
_cell_length_c   14.572
_cell_angle_alpha   60.076
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   612.776
_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
  Na  Na0  1  0.014  0.944  0.889  1.0
  Na  Na1  1  0.486  0.944  0.389  1.0
  Na  Na2  1  0.986  0.056  0.111  1.0
  Na  Na3  1  0.973  0.508  0.714  1.0
  Na  Na4  1  0.513  0.878  0.906  1.0
  Na  Na5  1  0.514  0.056  0.611  1.0
  Na  Na6  1  0.473  0.492  0.786  1.0
  Na  Na7  1  0.013  0.122  0.594  1.0
  Na  Na8  1  0.527  0.508  0.214  1.0
  Na  Na9  1  0.987  0.878  0.406  1.0
  Na  Na10  1  0.027  0.492  0.286  1.0
  Na  Na11  1  0.487  0.122  0.094  1.0
  Fe  Fe12  1  0.139  0.501  0.083  1.0
  Fe  Fe13  1  0.861  0.499  0.917  1.0
  Fe  Fe14  1  0.639  0.499  0.417  1.0
  Fe  Fe15  1  0.361  0.501  0.583  1.0
  S  S16  1  0.250  0.802  0.576  1.0
  S  S17  1  0.732  0.799  0.272  1.0
  S  S18  1  0.295  0.493  0.430  1.0
  S  S19  1  0.232  0.201  0.228  1.0
  S  S20  1  0.205  0.493  0.930  1.0
  S  S21  1  0.705  0.507  0.570  1.0
  S  S22  1  0.750  0.198  0.424  1.0
  S  S23  1  0.268  0.201  0.728  1.0
  S  S24  1  0.795  0.507  0.070  1.0
  S  S25  1  0.768  0.799  0.772  1.0
  S  S26  1  0.750  0.198  0.924  1.0
  S  S27  1  0.250  0.802  0.076  1.0
[/CIF]
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The material described by Na3FeS3 crystallizes in the monoclinic P2_1/c space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded in a 4-coordinate geometry to two equivalent S(1) and two equivalent S(2) atoms. In the second Na site, Na(2) is bonded in a 6-coordinate geometry to one Fe(1), one S(3), two equivalent S(1), and two equivalent S(2) atoms. In the third Na site, Na(3) is bonded in a 6-coordinate geometry to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms. Fe(1) is bonded to one Na(2), one S(1), one S(2), and two equivalent S(3) atoms to form distorted edge-sharing FeNaS4 tetrahedra. There are three inequivalent S sites. In the first S site, S(1) is bonded in a 7-coordinate geometry to two equivalent Na(1), two equivalent Na(2), two equivalent Na(3), and one Fe(1) atom. In the second S site, S(2) is bonded in a 7-coordinate geometry to two equivalent Na(1), two equivalent Na(2), two equivalent Na(3), and one Fe(1) atom. In the third S site, S(3) is bonded in a 3-coordinate geometry to one Na(2), two equivalent Na(3), and two equivalent Fe(1) atoms. is represented by the CIF card [CIF]
data_Na3FeS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.830
_cell_length_b   7.104
_cell_length_c   14.572
_cell_angle_alpha   60.076
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   612.776
_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
  Na  Na0  1  0.014  0.944  0.889  1.0
  Na  Na1  1  0.486  0.944  0.389  1.0
  Na  Na2  1  0.986  0.056  0.111  1.0
  Na  Na3  1  0.973  0.508  0.714  1.0
  Na  Na4  1  0.513  0.878  0.906  1.0
  Na  Na5  1  0.514  0.056  0.611  1.0
  Na  Na6  1  0.473  0.492  0.786  1.0
  Na  Na7  1  0.013  0.122  0.594  1.0
  Na  Na8  1  0.527  0.508  0.214  1.0
  Na  Na9  1  0.987  0.878  0.406  1.0
  Na  Na10  1  0.027  0.492  0.286  1.0
  Na  Na11  1  0.487  0.122  0.094  1.0
  Fe  Fe12  1  0.139  0.501  0.083  1.0
  Fe  Fe13  1  0.861  0.499  0.917  1.0
  Fe  Fe14  1  0.639  0.499  0.417  1.0
  Fe  Fe15  1  0.361  0.501  0.583  1.0
  S  S16  1  0.250  0.802  0.576  1.0
  S  S17  1  0.732  0.799  0.272  1.0
  S  S18  1  0.295  0.493  0.430  1.0
  S  S19  1  0.232  0.201  0.228  1.0
  S  S20  1  0.205  0.493  0.930  1.0
  S  S21  1  0.705  0.507  0.570  1.0
  S  S22  1  0.750  0.198  0.424  1.0
  S  S23  1  0.268  0.201  0.728  1.0
  S  S24  1  0.795  0.507  0.070  1.0
  S  S25  1  0.768  0.799  0.772  1.0
  S  S26  1  0.750  0.198  0.924  1.0
  S  S27  1  0.250  0.802  0.076  1.0
[/CIF]
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