The crystal structure described by La3FeGaS7 crystallizes in the monoclinic P2_1 space group. There are three inequivalent La sites. In the first La site, La(1) is bonded in a 8-coordinate geometry to one S(1), one S(2), one S(4), one S(7), 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(2), one S(3), one S(5), one S(7), two equivalent S(1), and two equivalent S(6) atoms. In the third La site, La(3) is bonded in a 8-coordinate geometry to one S(1), one S(3), one S(6), one S(7), two equivalent S(2), and two equivalent S(4) atoms. Fe(1) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form face-sharing FeS6 octahedra. Ga(1) is bonded in a tetrahedral geometry to one S(4), one S(5), one S(6), and one S(7) atom. There are seven inequivalent S sites. In the first S site, S(1) is bonded in a 6-coordinate geometry to one La(1), one La(3), two equivalent La(2), and two equivalent Fe(1) atoms. In the second S site, S(2) is bonded in a 6-coordinate geometry to one La(1), one La(2), two equivalent La(3), and two equivalent Fe(1) atoms. In the third S site, S(3) is bonded in a 6-coordinate geometry to one La(2), one La(3), two equivalent La(1), and two equivalent Fe(1) atoms. In the fourth S site, S(4) is bonded in a distorted rectangular see-saw-like geometry to one La(1), two equivalent La(3), and one Ga(1) atom. In the fifth S site, S(5) is bonded in a rectangular see-saw-like geometry to one La(2), two equivalent La(1), and one Ga(1) atom. In the sixth S site, S(6) is bonded in a distorted rectangular see-saw-like geometry to one La(3), two equivalent La(2), and one Ga(1) atom. In the seventh S site, S(7) is bonded in a tetrahedral geometry to one La(1), one La(2), one La(3), and one Ga(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_La3GaFeS7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.985
_cell_length_b   10.201
_cell_length_c   10.268
_cell_angle_alpha   60.433
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   545.257
_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  0.219  0.234  0.625  1.0
  La  La1  1  0.220  0.628  0.141  1.0
  La  La2  1  0.220  0.139  0.232  1.0
  La  La3  1  0.719  0.766  0.375  1.0
  La  La4  1  0.720  0.372  0.859  1.0
  La  La5  1  0.720  0.861  0.768  1.0
  Ga  Ga6  1  0.138  0.667  0.667  1.0
  Ga  Ga7  1  0.638  0.333  0.333  1.0
  Fe  Fe8  1  0.499  0.000  0.000  1.0
  Fe  Fe9  1  0.999  1.000  1.000  1.0
  S  S10  1  0.258  0.230  0.911  1.0
  S  S11  1  0.257  0.914  0.858  1.0
  S  S12  1  0.258  0.856  0.233  1.0
  S  S13  1  0.758  0.770  0.089  1.0
  S  S14  1  0.757  0.086  0.142  1.0
  S  S15  1  0.758  0.144  0.767  1.0
  S  S16  1  0.490  0.097  0.482  1.0
  S  S17  1  0.490  0.484  0.420  1.0
  S  S18  1  0.491  0.419  0.098  1.0
  S  S19  1  0.990  0.903  0.518  1.0
  S  S20  1  0.990  0.516  0.580  1.0
  S  S21  1  0.991  0.581  0.902  1.0
  S  S22  1  0.513  0.666  0.667  1.0
  S  S23  1  0.013  0.334  0.333  1.0
[/CIF]
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The crystal structure described by La3FeGaS7 crystallizes in the monoclinic P2_1 space group. There are three inequivalent La sites. In the first La site, La(1) is bonded in a 8-coordinate geometry to one S(1), one S(2), one S(4), one S(7), 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(2), one S(3), one S(5), one S(7), two equivalent S(1), and two equivalent S(6) atoms. In the third La site, La(3) is bonded in a 8-coordinate geometry to one S(1), one S(3), one S(6), one S(7), two equivalent S(2), and two equivalent S(4) atoms. Fe(1) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form face-sharing FeS6 octahedra. Ga(1) is bonded in a tetrahedral geometry to one S(4), one S(5), one S(6), and one S(7) atom. There are seven inequivalent S sites. In the first S site, S(1) is bonded in a 6-coordinate geometry to one La(1), one La(3), two equivalent La(2), and two equivalent Fe(1) atoms. In the second S site, S(2) is bonded in a 6-coordinate geometry to one La(1), one La(2), two equivalent La(3), and two equivalent Fe(1) atoms. In the third S site, S(3) is bonded in a 6-coordinate geometry to one La(2), one La(3), two equivalent La(1), and two equivalent Fe(1) atoms. In the fourth S site, S(4) is bonded in a distorted rectangular see-saw-like geometry to one La(1), two equivalent La(3), and one Ga(1) atom. In the fifth S site, S(5) is bonded in a rectangular see-saw-like geometry to one La(2), two equivalent La(1), and one Ga(1) atom. In the sixth S site, S(6) is bonded in a distorted rectangular see-saw-like geometry to one La(3), two equivalent La(2), and one Ga(1) atom. In the seventh S site, S(7) is bonded in a tetrahedral geometry to one La(1), one La(2), one La(3), and one Ga(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_La3GaFeS7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.985
_cell_length_b   10.201
_cell_length_c   10.268
_cell_angle_alpha   60.433
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   545.257
_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  0.219  0.234  0.625  1.0
  La  La1  1  0.220  0.628  0.141  1.0
  La  La2  1  0.220  0.139  0.232  1.0
  La  La3  1  0.719  0.766  0.375  1.0
  La  La4  1  0.720  0.372  0.859  1.0
  La  La5  1  0.720  0.861  0.768  1.0
  Ga  Ga6  1  0.138  0.667  0.667  1.0
  Ga  Ga7  1  0.638  0.333  0.333  1.0
  Fe  Fe8  1  0.499  0.000  0.000  1.0
  Fe  Fe9  1  0.999  1.000  1.000  1.0
  S  S10  1  0.258  0.230  0.911  1.0
  S  S11  1  0.257  0.914  0.858  1.0
  S  S12  1  0.258  0.856  0.233  1.0
  S  S13  1  0.758  0.770  0.089  1.0
  S  S14  1  0.757  0.086  0.142  1.0
  S  S15  1  0.758  0.144  0.767  1.0
  S  S16  1  0.490  0.097  0.482  1.0
  S  S17  1  0.490  0.484  0.420  1.0
  S  S18  1  0.491  0.419  0.098  1.0
  S  S19  1  0.990  0.903  0.518  1.0
  S  S20  1  0.990  0.516  0.580  1.0
  S  S21  1  0.991  0.581  0.902  1.0
  S  S22  1  0.513  0.666  0.667  1.0
  S  S23  1  0.013  0.334  0.333  1.0
[/CIF]
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