The structure described by La4FeSe6O crystallizes in the hexagonal P6_3mc space group. There are two inequivalent La sites. In the first La site, La(1) is bonded in a distorted single-bond geometry to three equivalent Se(1), four equivalent Se(2), and one O(1) atom. In the second La site, La(2) is bonded in a 1-coordinate geometry to three equivalent Se(1), six equivalent Se(2), and one O(1) atom. Fe(1) is bonded to six equivalent Se(1) atoms to form face-sharing FeSe6 octahedra. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a 6-coordinate geometry to one La(2), three equivalent La(1), and two equivalent Fe(1) atoms. In the second Se site, Se(2) is bonded in a 6-coordinate geometry to two equivalent La(2) and four equivalent La(1) atoms. O(1) is bonded in a tetrahedral geometry to one La(2) and three equivalent La(1) atoms. is represented by the CIF file [CIF]
data_La4FeSe6O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.794
_cell_length_b   9.794
_cell_length_c   7.114
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   591.052
_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  0.801  0.601  0.160  1.0
  La  La1  1  0.333  0.667  0.208  1.0
  La  La2  1  0.399  0.199  0.160  1.0
  La  La3  1  0.199  0.801  0.660  1.0
  La  La4  1  0.601  0.801  0.660  1.0
  La  La5  1  0.199  0.399  0.660  1.0
  La  La6  1  0.667  0.333  0.708  1.0
  La  La7  1  0.801  0.199  0.160  1.0
  Fe  Fe8  1  0.000  0.000  0.993  1.0
  Fe  Fe9  1  0.000  0.000  0.493  1.0
  Se  Se10  1  0.123  0.246  0.264  1.0
  Se  Se11  1  0.123  0.877  0.264  1.0
  Se  Se12  1  0.529  0.471  0.446  1.0
  Se  Se13  1  0.941  0.471  0.446  1.0
  Se  Se14  1  0.877  0.123  0.764  1.0
  Se  Se15  1  0.754  0.877  0.264  1.0
  Se  Se16  1  0.529  0.059  0.446  1.0
  Se  Se17  1  0.246  0.123  0.764  1.0
  Se  Se18  1  0.059  0.529  0.946  1.0
  Se  Se19  1  0.471  0.941  0.946  1.0
  Se  Se20  1  0.471  0.529  0.946  1.0
  Se  Se21  1  0.877  0.754  0.764  1.0
  O  O22  1  0.667  0.333  0.044  1.0
  O  O23  1  0.333  0.667  0.544  1.0
[/CIF]
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The structure described by La4FeSe6O crystallizes in the hexagonal P6_3mc space group. There are two inequivalent La sites. In the first La site, La(1) is bonded in a distorted single-bond geometry to three equivalent Se(1), four equivalent Se(2), and one O(1) atom. In the second La site, La(2) is bonded in a 1-coordinate geometry to three equivalent Se(1), six equivalent Se(2), and one O(1) atom. Fe(1) is bonded to six equivalent Se(1) atoms to form face-sharing FeSe6 octahedra. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a 6-coordinate geometry to one La(2), three equivalent La(1), and two equivalent Fe(1) atoms. In the second Se site, Se(2) is bonded in a 6-coordinate geometry to two equivalent La(2) and four equivalent La(1) atoms. O(1) is bonded in a tetrahedral geometry to one La(2) and three equivalent La(1) atoms. is represented by the CIF file [CIF]
data_La4FeSe6O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.794
_cell_length_b   9.794
_cell_length_c   7.114
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   591.052
_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  0.801  0.601  0.160  1.0
  La  La1  1  0.333  0.667  0.208  1.0
  La  La2  1  0.399  0.199  0.160  1.0
  La  La3  1  0.199  0.801  0.660  1.0
  La  La4  1  0.601  0.801  0.660  1.0
  La  La5  1  0.199  0.399  0.660  1.0
  La  La6  1  0.667  0.333  0.708  1.0
  La  La7  1  0.801  0.199  0.160  1.0
  Fe  Fe8  1  0.000  0.000  0.993  1.0
  Fe  Fe9  1  0.000  0.000  0.493  1.0
  Se  Se10  1  0.123  0.246  0.264  1.0
  Se  Se11  1  0.123  0.877  0.264  1.0
  Se  Se12  1  0.529  0.471  0.446  1.0
  Se  Se13  1  0.941  0.471  0.446  1.0
  Se  Se14  1  0.877  0.123  0.764  1.0
  Se  Se15  1  0.754  0.877  0.264  1.0
  Se  Se16  1  0.529  0.059  0.446  1.0
  Se  Se17  1  0.246  0.123  0.764  1.0
  Se  Se18  1  0.059  0.529  0.946  1.0
  Se  Se19  1  0.471  0.941  0.946  1.0
  Se  Se20  1  0.471  0.529  0.946  1.0
  Se  Se21  1  0.877  0.754  0.764  1.0
  O  O22  1  0.667  0.333  0.044  1.0
  O  O23  1  0.333  0.667  0.544  1.0
[/CIF]
.