The material described by FeSbSe crystallizes in the monoclinic P2_1/c space group. Fe(1) is bonded to three equivalent Sb(1) and three equivalent Se(1) atoms to form distorted FeSb3Se3 octahedra that share corners with eight equivalent Fe(1)Sb3Se3 octahedra, corners with three equivalent Sb(1)Fe3Se tetrahedra, corners with three equivalent Se(1)Fe3Sb tetrahedra, and edges with two equivalent Fe(1)Sb3Se3 octahedra. The corner-sharing octahedral tilt angles range from 49-61°. Sb(1) is bonded to three equivalent Fe(1) and one Se(1) atom to form distorted SbFe3Se tetrahedra that share corners with three equivalent Fe(1)Sb3Se3 octahedra, corners with four equivalent Sb(1)Fe3Se tetrahedra, corners with nine equivalent Se(1)Fe3Sb tetrahedra, and  an edgeedge with one Sb(1)Fe3Se tetrahedra. The corner-sharing octahedral tilt angles range from 70-76°. Se(1) is bonded to three equivalent Fe(1) and one Sb(1) atom to form distorted SeFe3Sb tetrahedra that share corners with three equivalent Fe(1)Sb3Se3 octahedra, corners with four equivalent Se(1)Fe3Sb tetrahedra, corners with nine equivalent Sb(1)Fe3Se tetrahedra, and  an edgeedge with one Se(1)Fe3Sb tetrahedra. The corner-sharing octahedral tilt angles range from 77-79°. is represented by the CIF card [CIF]
data_FeSbSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.093
_cell_length_b   6.201
_cell_length_c   6.209
_cell_angle_alpha   113.352
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   215.395
_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  0.509  0.710  0.202  1.0
  Fe  Fe1  1  0.009  0.290  0.298  1.0
  Fe  Fe2  1  0.491  0.290  0.798  1.0
  Fe  Fe3  1  0.991  0.710  0.702  1.0
  Sb  Sb4  1  0.138  0.857  0.125  1.0
  Sb  Sb5  1  0.638  0.143  0.375  1.0
  Sb  Sb6  1  0.862  0.143  0.875  1.0
  Sb  Sb7  1  0.362  0.857  0.625  1.0
  Se  Se8  1  0.862  0.646  0.328  1.0
  Se  Se9  1  0.362  0.354  0.172  1.0
  Se  Se10  1  0.138  0.354  0.672  1.0
  Se  Se11  1  0.638  0.646  0.828  1.0
[/CIF]
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The material described by FeSbSe crystallizes in the monoclinic P2_1/c space group. Fe(1) is bonded to three equivalent Sb(1) and three equivalent Se(1) atoms to form distorted FeSb3Se3 octahedra that share corners with eight equivalent Fe(1)Sb3Se3 octahedra, corners with three equivalent Sb(1)Fe3Se tetrahedra, corners with three equivalent Se(1)Fe3Sb tetrahedra, and edges with two equivalent Fe(1)Sb3Se3 octahedra. The corner-sharing octahedral tilt angles range from 49-61°. Sb(1) is bonded to three equivalent Fe(1) and one Se(1) atom to form distorted SbFe3Se tetrahedra that share corners with three equivalent Fe(1)Sb3Se3 octahedra, corners with four equivalent Sb(1)Fe3Se tetrahedra, corners with nine equivalent Se(1)Fe3Sb tetrahedra, and  an edgeedge with one Sb(1)Fe3Se tetrahedra. The corner-sharing octahedral tilt angles range from 70-76°. Se(1) is bonded to three equivalent Fe(1) and one Sb(1) atom to form distorted SeFe3Sb tetrahedra that share corners with three equivalent Fe(1)Sb3Se3 octahedra, corners with four equivalent Se(1)Fe3Sb tetrahedra, corners with nine equivalent Sb(1)Fe3Se tetrahedra, and  an edgeedge with one Se(1)Fe3Sb tetrahedra. The corner-sharing octahedral tilt angles range from 77-79°. is represented by the CIF card [CIF]
data_FeSbSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.093
_cell_length_b   6.201
_cell_length_c   6.209
_cell_angle_alpha   113.352
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   215.395
_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  0.509  0.710  0.202  1.0
  Fe  Fe1  1  0.009  0.290  0.298  1.0
  Fe  Fe2  1  0.491  0.290  0.798  1.0
  Fe  Fe3  1  0.991  0.710  0.702  1.0
  Sb  Sb4  1  0.138  0.857  0.125  1.0
  Sb  Sb5  1  0.638  0.143  0.375  1.0
  Sb  Sb6  1  0.862  0.143  0.875  1.0
  Sb  Sb7  1  0.362  0.857  0.625  1.0
  Se  Se8  1  0.862  0.646  0.328  1.0
  Se  Se9  1  0.362  0.354  0.172  1.0
  Se  Se10  1  0.138  0.354  0.672  1.0
  Se  Se11  1  0.638  0.646  0.828  1.0
[/CIF]
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