The crystal structure described by La3Fe2S7 crystallizes in the hexagonal P6_3 space group. La(1) is bonded in a 8-coordinate geometry to one S(2), three equivalent S(1), and four equivalent S(3) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a tetrahedral geometry to one S(2) and three equivalent S(1) atoms. In the second Fe site, Fe(2) is bonded to six equivalent S(3) atoms to form face-sharing FeS6 octahedra. There are three inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to three equivalent La(1) and one Fe(1) atom. In the second S site, S(2) is bonded in a tetrahedral geometry to three equivalent La(1) and one Fe(1) atom. In the third S site, S(3) is bonded in a 6-coordinate geometry to four equivalent La(1) and two equivalent Fe(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_La3Fe2S7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.164
_cell_length_b   10.164
_cell_length_c   5.938
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   531.191
_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
  La  La0  1  0.626  0.858  0.725  1.0
  La  La1  1  0.858  0.232  0.225  1.0
  La  La2  1  0.768  0.626  0.225  1.0
  La  La3  1  0.232  0.374  0.725  1.0
  La  La4  1  0.142  0.768  0.725  1.0
  La  La5  1  0.374  0.142  0.225  1.0
  Fe  Fe6  1  0.667  0.333  0.639  1.0
  Fe  Fe7  1  0.333  0.667  0.139  1.0
  Fe  Fe8  1  0.000  0.000  0.006  1.0
  Fe  Fe9  1  0.000  0.000  0.506  1.0
  S  S10  1  0.419  0.904  0.005  1.0
  S  S11  1  0.667  0.333  0.014  1.0
  S  S12  1  0.904  0.484  0.505  1.0
  S  S13  1  0.516  0.419  0.505  1.0
  S  S14  1  0.787  0.919  0.260  1.0
  S  S15  1  0.919  0.132  0.760  1.0
  S  S16  1  0.868  0.787  0.760  1.0
  S  S17  1  0.333  0.667  0.514  1.0
  S  S18  1  0.132  0.213  0.260  1.0
  S  S19  1  0.081  0.868  0.260  1.0
  S  S20  1  0.213  0.081  0.760  1.0
  S  S21  1  0.484  0.581  0.005  1.0
  S  S22  1  0.096  0.516  0.005  1.0
  S  S23  1  0.581  0.096  0.505  1.0
[/CIF]
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The crystal structure described by La3Fe2S7 crystallizes in the hexagonal P6_3 space group. La(1) is bonded in a 8-coordinate geometry to one S(2), three equivalent S(1), and four equivalent S(3) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a tetrahedral geometry to one S(2) and three equivalent S(1) atoms. In the second Fe site, Fe(2) is bonded to six equivalent S(3) atoms to form face-sharing FeS6 octahedra. There are three inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to three equivalent La(1) and one Fe(1) atom. In the second S site, S(2) is bonded in a tetrahedral geometry to three equivalent La(1) and one Fe(1) atom. In the third S site, S(3) is bonded in a 6-coordinate geometry to four equivalent La(1) and two equivalent Fe(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_La3Fe2S7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.164
_cell_length_b   10.164
_cell_length_c   5.938
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   531.191
_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
  La  La0  1  0.626  0.858  0.725  1.0
  La  La1  1  0.858  0.232  0.225  1.0
  La  La2  1  0.768  0.626  0.225  1.0
  La  La3  1  0.232  0.374  0.725  1.0
  La  La4  1  0.142  0.768  0.725  1.0
  La  La5  1  0.374  0.142  0.225  1.0
  Fe  Fe6  1  0.667  0.333  0.639  1.0
  Fe  Fe7  1  0.333  0.667  0.139  1.0
  Fe  Fe8  1  0.000  0.000  0.006  1.0
  Fe  Fe9  1  0.000  0.000  0.506  1.0
  S  S10  1  0.419  0.904  0.005  1.0
  S  S11  1  0.667  0.333  0.014  1.0
  S  S12  1  0.904  0.484  0.505  1.0
  S  S13  1  0.516  0.419  0.505  1.0
  S  S14  1  0.787  0.919  0.260  1.0
  S  S15  1  0.919  0.132  0.760  1.0
  S  S16  1  0.868  0.787  0.760  1.0
  S  S17  1  0.333  0.667  0.514  1.0
  S  S18  1  0.132  0.213  0.260  1.0
  S  S19  1  0.081  0.868  0.260  1.0
  S  S20  1  0.213  0.081  0.760  1.0
  S  S21  1  0.484  0.581  0.005  1.0
  S  S22  1  0.096  0.516  0.005  1.0
  S  S23  1  0.581  0.096  0.505  1.0
[/CIF]
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