The compound described by La2Fe2S5 crystallizes in the orthorhombic Cmc2_1 space group. There are two inequivalent La sites. In the first La site, La(1) is bonded in a 8-coordinate geometry to one S(1), one S(4), two equivalent S(2), two equivalent S(3), and two equivalent S(5) atoms. In the second La site, La(2) is bonded in a 8-coordinate geometry to one S(1), one S(5), two equivalent S(2), two equivalent S(3), and two equivalent S(4) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 5-coordinate geometry to one S(2), one S(4), one S(5), and two equivalent S(1) atoms. In the second Fe site, Fe(2) is bonded to one S(1), one S(3), two equivalent S(4), and two equivalent S(5) atoms to form distorted edge-sharing FeS6 octahedra. There are five inequivalent S sites. In the first S site, S(1) is bonded in a 5-coordinate geometry to one La(1), one La(2), one Fe(2), and two equivalent Fe(1) atoms. In the second S site, S(2) is bonded to two equivalent La(1), two equivalent La(2), and one Fe(1) atom to form a mixture of distorted corner and edge-sharing SLa4Fe trigonal bipyramids. In the third S site, S(3) is bonded to two equivalent La(1), two equivalent La(2), and one Fe(2) atom to form a mixture of distorted corner and edge-sharing SLa4Fe square pyramids. In the fourth S site, S(4) is bonded in a 6-coordinate geometry to one La(1), two equivalent La(2), one Fe(1), and two equivalent Fe(2) atoms. In the fifth S site, S(5) is bonded in a 6-coordinate geometry to one La(2), two equivalent La(1), one Fe(1), and two equivalent Fe(2) atoms. is represented by the CIF file [CIF]
data_La2Fe2S5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.515
_cell_length_b   8.515
_cell_length_c   11.308
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   153.072
_symmetry_Int_Tables_number   1
_cell_volume   371.349
_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  0.377  0.623  0.070  1.0
  La  La1  1  0.623  0.377  0.570  1.0
  La  La2  1  0.379  0.621  0.451  1.0
  La  La3  1  0.621  0.379  0.951  1.0
  Fe  Fe4  1  0.085  0.915  0.286  1.0
  Fe  Fe5  1  0.915  0.085  0.786  1.0
  Fe  Fe6  1  0.696  0.304  0.248  1.0
  Fe  Fe7  1  0.304  0.696  0.748  1.0
  S  S8  1  0.542  0.458  0.201  1.0
  S  S9  1  0.458  0.542  0.701  1.0
  S  S10  1  0.010  0.990  0.466  1.0
  S  S11  1  0.990  0.010  0.966  1.0
  S  S12  1  0.845  0.155  0.257  1.0
  S  S13  1  0.155  0.845  0.757  1.0
  S  S14  1  0.199  0.801  0.105  1.0
  S  S15  1  0.801  0.199  0.605  1.0
  S  S16  1  0.800  0.200  0.906  1.0
  S  S17  1  0.200  0.800  0.406  1.0
[/CIF]
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The compound described by La2Fe2S5 crystallizes in the orthorhombic Cmc2_1 space group. There are two inequivalent La sites. In the first La site, La(1) is bonded in a 8-coordinate geometry to one S(1), one S(4), two equivalent S(2), two equivalent S(3), and two equivalent S(5) atoms. In the second La site, La(2) is bonded in a 8-coordinate geometry to one S(1), one S(5), two equivalent S(2), two equivalent S(3), and two equivalent S(4) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 5-coordinate geometry to one S(2), one S(4), one S(5), and two equivalent S(1) atoms. In the second Fe site, Fe(2) is bonded to one S(1), one S(3), two equivalent S(4), and two equivalent S(5) atoms to form distorted edge-sharing FeS6 octahedra. There are five inequivalent S sites. In the first S site, S(1) is bonded in a 5-coordinate geometry to one La(1), one La(2), one Fe(2), and two equivalent Fe(1) atoms. In the second S site, S(2) is bonded to two equivalent La(1), two equivalent La(2), and one Fe(1) atom to form a mixture of distorted corner and edge-sharing SLa4Fe trigonal bipyramids. In the third S site, S(3) is bonded to two equivalent La(1), two equivalent La(2), and one Fe(2) atom to form a mixture of distorted corner and edge-sharing SLa4Fe square pyramids. In the fourth S site, S(4) is bonded in a 6-coordinate geometry to one La(1), two equivalent La(2), one Fe(1), and two equivalent Fe(2) atoms. In the fifth S site, S(5) is bonded in a 6-coordinate geometry to one La(2), two equivalent La(1), one Fe(1), and two equivalent Fe(2) atoms. is represented by the CIF file [CIF]
data_La2Fe2S5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.515
_cell_length_b   8.515
_cell_length_c   11.308
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   153.072
_symmetry_Int_Tables_number   1
_cell_volume   371.349
_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  0.377  0.623  0.070  1.0
  La  La1  1  0.623  0.377  0.570  1.0
  La  La2  1  0.379  0.621  0.451  1.0
  La  La3  1  0.621  0.379  0.951  1.0
  Fe  Fe4  1  0.085  0.915  0.286  1.0
  Fe  Fe5  1  0.915  0.085  0.786  1.0
  Fe  Fe6  1  0.696  0.304  0.248  1.0
  Fe  Fe7  1  0.304  0.696  0.748  1.0
  S  S8  1  0.542  0.458  0.201  1.0
  S  S9  1  0.458  0.542  0.701  1.0
  S  S10  1  0.010  0.990  0.466  1.0
  S  S11  1  0.990  0.010  0.966  1.0
  S  S12  1  0.845  0.155  0.257  1.0
  S  S13  1  0.155  0.845  0.757  1.0
  S  S14  1  0.199  0.801  0.105  1.0
  S  S15  1  0.801  0.199  0.605  1.0
  S  S16  1  0.800  0.200  0.906  1.0
  S  S17  1  0.200  0.800  0.406  1.0
[/CIF]
.