The structure described by Sm4FeSe6O crystallizes in the hexagonal P6_3mc space group. There are two inequivalent Sm sites. In the first Sm site, Sm(1) is bonded in a 1-coordinate geometry to three equivalent Se(1), three equivalent Se(2), and one O(1) atom. In the second Sm site, Sm(2) is bonded in a distorted single-bond geometry to three equivalent Se(2), four equivalent Se(1), and one O(1) atom. Fe(1) is bonded to six equivalent Se(2) atoms to form face-sharing FeSe6 octahedra. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a 5-coordinate geometry to one Sm(1) and four equivalent Sm(2) atoms. In the second Se site, Se(2) is bonded in a 6-coordinate geometry to one Sm(1), three equivalent Sm(2), and two equivalent Fe(1) atoms. O(1) is bonded in a tetrahedral geometry to one Sm(1) and three equivalent Sm(2) atoms. is represented by the CIF card [CIF]
data_Sm4FeSe6O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.557
_cell_length_b   9.557
_cell_length_c   6.972
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   551.497
_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
  Sm  Sm0  1  0.667  0.333  0.708  1.0
  Sm  Sm1  1  0.333  0.667  0.208  1.0
  Sm  Sm2  1  0.201  0.799  0.659  1.0
  Sm  Sm3  1  0.401  0.201  0.159  1.0
  Sm  Sm4  1  0.799  0.599  0.159  1.0
  Sm  Sm5  1  0.201  0.401  0.659  1.0
  Sm  Sm6  1  0.599  0.799  0.659  1.0
  Sm  Sm7  1  0.799  0.201  0.159  1.0
  Fe  Fe8  1  0.000  0.000  0.497  1.0
  Fe  Fe9  1  0.000  0.000  0.997  1.0
  Se  Se10  1  0.531  0.063  0.446  1.0
  Se  Se11  1  0.469  0.937  0.946  1.0
  Se  Se12  1  0.063  0.531  0.946  1.0
  Se  Se13  1  0.531  0.469  0.446  1.0
  Se  Se14  1  0.937  0.469  0.446  1.0
  Se  Se15  1  0.469  0.531  0.946  1.0
  Se  Se16  1  0.126  0.874  0.267  1.0
  Se  Se17  1  0.252  0.126  0.767  1.0
  Se  Se18  1  0.874  0.748  0.767  1.0
  Se  Se19  1  0.126  0.252  0.267  1.0
  Se  Se20  1  0.748  0.874  0.267  1.0
  Se  Se21  1  0.874  0.126  0.767  1.0
  O  O22  1  0.667  0.333  0.041  1.0
  O  O23  1  0.333  0.667  0.541  1.0
[/CIF]
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The structure described by Sm4FeSe6O crystallizes in the hexagonal P6_3mc space group. There are two inequivalent Sm sites. In the first Sm site, Sm(1) is bonded in a 1-coordinate geometry to three equivalent Se(1), three equivalent Se(2), and one O(1) atom. In the second Sm site, Sm(2) is bonded in a distorted single-bond geometry to three equivalent Se(2), four equivalent Se(1), and one O(1) atom. Fe(1) is bonded to six equivalent Se(2) atoms to form face-sharing FeSe6 octahedra. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a 5-coordinate geometry to one Sm(1) and four equivalent Sm(2) atoms. In the second Se site, Se(2) is bonded in a 6-coordinate geometry to one Sm(1), three equivalent Sm(2), and two equivalent Fe(1) atoms. O(1) is bonded in a tetrahedral geometry to one Sm(1) and three equivalent Sm(2) atoms. is represented by the CIF card [CIF]
data_Sm4FeSe6O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.557
_cell_length_b   9.557
_cell_length_c   6.972
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   551.497
_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
  Sm  Sm0  1  0.667  0.333  0.708  1.0
  Sm  Sm1  1  0.333  0.667  0.208  1.0
  Sm  Sm2  1  0.201  0.799  0.659  1.0
  Sm  Sm3  1  0.401  0.201  0.159  1.0
  Sm  Sm4  1  0.799  0.599  0.159  1.0
  Sm  Sm5  1  0.201  0.401  0.659  1.0
  Sm  Sm6  1  0.599  0.799  0.659  1.0
  Sm  Sm7  1  0.799  0.201  0.159  1.0
  Fe  Fe8  1  0.000  0.000  0.497  1.0
  Fe  Fe9  1  0.000  0.000  0.997  1.0
  Se  Se10  1  0.531  0.063  0.446  1.0
  Se  Se11  1  0.469  0.937  0.946  1.0
  Se  Se12  1  0.063  0.531  0.946  1.0
  Se  Se13  1  0.531  0.469  0.446  1.0
  Se  Se14  1  0.937  0.469  0.446  1.0
  Se  Se15  1  0.469  0.531  0.946  1.0
  Se  Se16  1  0.126  0.874  0.267  1.0
  Se  Se17  1  0.252  0.126  0.767  1.0
  Se  Se18  1  0.874  0.748  0.767  1.0
  Se  Se19  1  0.126  0.252  0.267  1.0
  Se  Se20  1  0.748  0.874  0.267  1.0
  Se  Se21  1  0.874  0.126  0.767  1.0
  O  O22  1  0.667  0.333  0.041  1.0
  O  O23  1  0.333  0.667  0.541  1.0
[/CIF]
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