The material described by Fe3Se4 crystallizes in the triclinic P-1 space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 4-coordinate geometry to one Se(2) and three equivalent Se(1) atoms. In the second Fe site, Fe(2) is bonded in a square co-planar geometry to two equivalent Se(1) and two equivalent Se(2) atoms. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a 4-coordinate geometry to one Fe(2) and three equivalent Fe(1) atoms. In the second Se site, Se(2) is bonded in a distorted linear geometry to one Fe(1) and one Fe(2) atom. is represented by the CIF file [CIF]
data_Fe3Se4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.551
_cell_length_b   5.252
_cell_length_c   5.584
_cell_angle_alpha   88.084
_cell_angle_beta   113.598
_cell_angle_gamma   114.660
_symmetry_Int_Tables_number   1
_cell_volume   109.693
_cell_formula_units_Z   1
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  0.321  0.269  0.362  1.0
  Fe  Fe1  1  0.000  0.500  0.500  1.0
  Fe  Fe2  1  0.679  0.731  0.638  1.0
  Se  Se3  1  0.666  0.026  0.306  1.0
  Se  Se4  1  0.119  0.331  0.920  1.0
  Se  Se5  1  0.881  0.669  0.080  1.0
  Se  Se6  1  0.334  0.974  0.694  1.0
[/CIF]
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The material described by Fe3Se4 crystallizes in the triclinic P-1 space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 4-coordinate geometry to one Se(2) and three equivalent Se(1) atoms. In the second Fe site, Fe(2) is bonded in a square co-planar geometry to two equivalent Se(1) and two equivalent Se(2) atoms. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a 4-coordinate geometry to one Fe(2) and three equivalent Fe(1) atoms. In the second Se site, Se(2) is bonded in a distorted linear geometry to one Fe(1) and one Fe(2) atom. is represented by the CIF file [CIF]
data_Fe3Se4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.551
_cell_length_b   5.252
_cell_length_c   5.584
_cell_angle_alpha   88.084
_cell_angle_beta   113.598
_cell_angle_gamma   114.660
_symmetry_Int_Tables_number   1
_cell_volume   109.693
_cell_formula_units_Z   1
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  0.321  0.269  0.362  1.0
  Fe  Fe1  1  0.000  0.500  0.500  1.0
  Fe  Fe2  1  0.679  0.731  0.638  1.0
  Se  Se3  1  0.666  0.026  0.306  1.0
  Se  Se4  1  0.119  0.331  0.920  1.0
  Se  Se5  1  0.881  0.669  0.080  1.0
  Se  Se6  1  0.334  0.974  0.694  1.0
[/CIF]
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