The crystal structure described by Fe7Se3 crystallizes in the triclinic P-1 space group. There are fourteen inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 2-coordinate geometry to one Se(1), one Se(3), and one Se(4) atom. In the second Fe site, Fe(2) is bonded in a 3-coordinate geometry to two equivalent Se(1) and two equivalent Se(3) atoms. In the third Fe site, Fe(3) is bonded in a 2-coordinate geometry to one Se(4) and one Se(5) atom. In the fourth Fe site, Fe(4) is bonded in a 3-coordinate geometry to two equivalent Se(2) and two equivalent Se(5) atoms. In the fifth Fe site, Fe(5) is bonded in a 2-coordinate geometry to one Se(2), one Se(3), and one Se(4) atom. In the sixth Fe site, Fe(6) is bonded in a 4-coordinate geometry to one Se(1), one Se(2), one Se(3), and one Se(6) atom. In the seventh Fe site, Fe(7) is bonded in a 3-coordinate geometry to one Se(2), one Se(4), and one Se(5) atom. In the eighth Fe site, Fe(8) is bonded in a 2-coordinate geometry to one Se(1), one Se(5), and one Se(6) atom. In the ninth Fe site, Fe(9) is bonded in a 3-coordinate geometry to one Se(1), one Se(2), one Se(4), and one Se(5) atom. In the tenth Fe site, Fe(10) is bonded in a 2-coordinate geometry to one Se(2), one Se(5), and one Se(6) atom. In the eleventh Fe site, Fe(11) is bonded in a 3-coordinate geometry to two equivalent Se(2) and two equivalent Se(4) atoms. In the twelfth Fe site, Fe(12) is bonded in a 3-coordinate geometry to two equivalent Se(1) and two equivalent Se(6) atoms. In the thirteenth Fe site, Fe(13) is bonded in a 4-coordinate geometry to one Se(3), one Se(4), one Se(5), and one Se(6) atom. In the fourteenth Fe site, Fe(14) is bonded in a 3-coordinate geometry to one Se(1), one Se(3), and one Se(6) atom. There are six inequivalent Se sites. In the first Se site, Se(1) is bonded in a 9-coordinate geometry to one Fe(1), one Fe(14), one Fe(6), one Fe(8), one Fe(9), two equivalent Fe(12), and two equivalent Fe(2) atoms. In the second Se site, Se(2) is bonded in a 9-coordinate geometry to one Fe(10), one Fe(5), one Fe(6), one Fe(7), one Fe(9), two equivalent Fe(11), and two equivalent Fe(4) atoms. In the third Se site, Se(3) is bonded in a 7-coordinate geometry to one Fe(1), one Fe(13), one Fe(14), one Fe(5), one Fe(6), and two equivalent Fe(2) atoms. In the fourth Se site, Se(4) is bonded in a 8-coordinate geometry to one Fe(1), one Fe(13), one Fe(3), one Fe(5), one Fe(7), one Fe(9), and two equivalent Fe(11) atoms. In the fifth Se site, Se(5) is bonded in a 8-coordinate geometry to one Fe(10), one Fe(13), one Fe(3), one Fe(7), one Fe(8), one Fe(9), and two equivalent Fe(4) atoms. In the sixth Se site, Se(6) is bonded in a 7-coordinate geometry to one Fe(10), one Fe(13), one Fe(14), one Fe(6), one Fe(8), and two equivalent Fe(12) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Fe7Se3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.963
_cell_length_b   7.839
_cell_length_c   14.238
_cell_angle_alpha   89.969
_cell_angle_beta   59.027
_cell_angle_gamma   89.990
_symmetry_Int_Tables_number   1
_cell_volume   570.643
_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  0.724  0.499  0.196  1.0
  Fe  Fe1  1  0.165  0.409  0.013  1.0
  Fe  Fe2  1  0.446  0.250  0.317  1.0
  Fe  Fe3  1  0.183  0.089  0.497  1.0
  Fe  Fe4  1  0.805  0.504  0.690  1.0
  Fe  Fe5  1  0.533  0.250  0.823  1.0
  Fe  Fe6  1  0.467  0.750  0.177  1.0
  Fe  Fe7  1  0.053  0.750  0.590  1.0
  Fe  Fe8  1  0.276  0.998  0.804  1.0
  Fe  Fe9  1  0.554  0.750  0.683  1.0
  Fe  Fe10  1  0.276  0.501  0.804  1.0
  Fe  Fe11  1  0.947  0.250  0.410  1.0
  Fe  Fe12  1  0.070  0.250  0.694  1.0
  Fe  Fe13  1  0.805  0.997  0.690  1.0
  Fe  Fe14  1  0.195  0.496  0.310  1.0
  Fe  Fe15  1  0.930  0.750  0.306  1.0
  Fe  Fe16  1  0.817  0.911  0.503  1.0
  Fe  Fe17  1  0.195  0.003  0.310  1.0
  Fe  Fe18  1  0.817  0.588  0.503  1.0
  Fe  Fe19  1  0.835  0.591  0.987  1.0
  Fe  Fe20  1  0.166  0.089  0.012  1.0
  Fe  Fe21  1  0.014  0.750  0.789  1.0
  Fe  Fe22  1  0.253  0.750  0.910  1.0
  Fe  Fe23  1  0.986  0.250  0.211  1.0
  Fe  Fe24  1  0.724  0.002  0.196  1.0
  Fe  Fe25  1  0.834  0.911  0.988  1.0
  Fe  Fe26  1  0.183  0.412  0.497  1.0
  Fe  Fe27  1  0.747  0.250  0.090  1.0
  Se  Se28  1  0.980  0.750  0.112  1.0
  Se  Se29  1  0.244  0.750  0.391  1.0
  Se  Se30  1  0.594  0.540  0.880  1.0
  Se  Se31  1  0.697  0.468  0.371  1.0
  Se  Se32  1  0.406  0.460  0.120  1.0
  Se  Se33  1  0.756  0.250  0.609  1.0
  Se  Se34  1  0.303  0.532  0.629  1.0
  Se  Se35  1  0.698  0.032  0.370  1.0
  Se  Se36  1  0.595  0.959  0.880  1.0
  Se  Se37  1  0.405  0.041  0.120  1.0
  Se  Se38  1  0.020  0.250  0.888  1.0
  Se  Se39  1  0.302  0.968  0.630  1.0
[/CIF]
.
The crystal structure described by Fe7Se3 crystallizes in the triclinic P-1 space group. There are fourteen inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 2-coordinate geometry to one Se(1), one Se(3), and one Se(4) atom. In the second Fe site, Fe(2) is bonded in a 3-coordinate geometry to two equivalent Se(1) and two equivalent Se(3) atoms. In the third Fe site, Fe(3) is bonded in a 2-coordinate geometry to one Se(4) and one Se(5) atom. In the fourth Fe site, Fe(4) is bonded in a 3-coordinate geometry to two equivalent Se(2) and two equivalent Se(5) atoms. In the fifth Fe site, Fe(5) is bonded in a 2-coordinate geometry to one Se(2), one Se(3), and one Se(4) atom. In the sixth Fe site, Fe(6) is bonded in a 4-coordinate geometry to one Se(1), one Se(2), one Se(3), and one Se(6) atom. In the seventh Fe site, Fe(7) is bonded in a 3-coordinate geometry to one Se(2), one Se(4), and one Se(5) atom. In the eighth Fe site, Fe(8) is bonded in a 2-coordinate geometry to one Se(1), one Se(5), and one Se(6) atom. In the ninth Fe site, Fe(9) is bonded in a 3-coordinate geometry to one Se(1), one Se(2), one Se(4), and one Se(5) atom. In the tenth Fe site, Fe(10) is bonded in a 2-coordinate geometry to one Se(2), one Se(5), and one Se(6) atom. In the eleventh Fe site, Fe(11) is bonded in a 3-coordinate geometry to two equivalent Se(2) and two equivalent Se(4) atoms. In the twelfth Fe site, Fe(12) is bonded in a 3-coordinate geometry to two equivalent Se(1) and two equivalent Se(6) atoms. In the thirteenth Fe site, Fe(13) is bonded in a 4-coordinate geometry to one Se(3), one Se(4), one Se(5), and one Se(6) atom. In the fourteenth Fe site, Fe(14) is bonded in a 3-coordinate geometry to one Se(1), one Se(3), and one Se(6) atom. There are six inequivalent Se sites. In the first Se site, Se(1) is bonded in a 9-coordinate geometry to one Fe(1), one Fe(14), one Fe(6), one Fe(8), one Fe(9), two equivalent Fe(12), and two equivalent Fe(2) atoms. In the second Se site, Se(2) is bonded in a 9-coordinate geometry to one Fe(10), one Fe(5), one Fe(6), one Fe(7), one Fe(9), two equivalent Fe(11), and two equivalent Fe(4) atoms. In the third Se site, Se(3) is bonded in a 7-coordinate geometry to one Fe(1), one Fe(13), one Fe(14), one Fe(5), one Fe(6), and two equivalent Fe(2) atoms. In the fourth Se site, Se(4) is bonded in a 8-coordinate geometry to one Fe(1), one Fe(13), one Fe(3), one Fe(5), one Fe(7), one Fe(9), and two equivalent Fe(11) atoms. In the fifth Se site, Se(5) is bonded in a 8-coordinate geometry to one Fe(10), one Fe(13), one Fe(3), one Fe(7), one Fe(8), one Fe(9), and two equivalent Fe(4) atoms. In the sixth Se site, Se(6) is bonded in a 7-coordinate geometry to one Fe(10), one Fe(13), one Fe(14), one Fe(6), one Fe(8), and two equivalent Fe(12) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Fe7Se3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.963
_cell_length_b   7.839
_cell_length_c   14.238
_cell_angle_alpha   89.969
_cell_angle_beta   59.027
_cell_angle_gamma   89.990
_symmetry_Int_Tables_number   1
_cell_volume   570.643
_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  0.724  0.499  0.196  1.0
  Fe  Fe1  1  0.165  0.409  0.013  1.0
  Fe  Fe2  1  0.446  0.250  0.317  1.0
  Fe  Fe3  1  0.183  0.089  0.497  1.0
  Fe  Fe4  1  0.805  0.504  0.690  1.0
  Fe  Fe5  1  0.533  0.250  0.823  1.0
  Fe  Fe6  1  0.467  0.750  0.177  1.0
  Fe  Fe7  1  0.053  0.750  0.590  1.0
  Fe  Fe8  1  0.276  0.998  0.804  1.0
  Fe  Fe9  1  0.554  0.750  0.683  1.0
  Fe  Fe10  1  0.276  0.501  0.804  1.0
  Fe  Fe11  1  0.947  0.250  0.410  1.0
  Fe  Fe12  1  0.070  0.250  0.694  1.0
  Fe  Fe13  1  0.805  0.997  0.690  1.0
  Fe  Fe14  1  0.195  0.496  0.310  1.0
  Fe  Fe15  1  0.930  0.750  0.306  1.0
  Fe  Fe16  1  0.817  0.911  0.503  1.0
  Fe  Fe17  1  0.195  0.003  0.310  1.0
  Fe  Fe18  1  0.817  0.588  0.503  1.0
  Fe  Fe19  1  0.835  0.591  0.987  1.0
  Fe  Fe20  1  0.166  0.089  0.012  1.0
  Fe  Fe21  1  0.014  0.750  0.789  1.0
  Fe  Fe22  1  0.253  0.750  0.910  1.0
  Fe  Fe23  1  0.986  0.250  0.211  1.0
  Fe  Fe24  1  0.724  0.002  0.196  1.0
  Fe  Fe25  1  0.834  0.911  0.988  1.0
  Fe  Fe26  1  0.183  0.412  0.497  1.0
  Fe  Fe27  1  0.747  0.250  0.090  1.0
  Se  Se28  1  0.980  0.750  0.112  1.0
  Se  Se29  1  0.244  0.750  0.391  1.0
  Se  Se30  1  0.594  0.540  0.880  1.0
  Se  Se31  1  0.697  0.468  0.371  1.0
  Se  Se32  1  0.406  0.460  0.120  1.0
  Se  Se33  1  0.756  0.250  0.609  1.0
  Se  Se34  1  0.303  0.532  0.629  1.0
  Se  Se35  1  0.698  0.032  0.370  1.0
  Se  Se36  1  0.595  0.959  0.880  1.0
  Se  Se37  1  0.405  0.041  0.120  1.0
  Se  Se38  1  0.020  0.250  0.888  1.0
  Se  Se39  1  0.302  0.968  0.630  1.0
[/CIF]
.