The material described by La4FeSe6O crystallizes in the triclinic P1 space group. There are eight inequivalent La sites. In the first La site, La(1) is bonded in a distorted single-bond geometry to one Se(11), one Se(12), one Se(2), one Se(3), one Se(4), one Se(6), one Se(9), and one O(1) atom. In the second La site, La(2) is bonded in a 1-coordinate geometry to one Se(1), one Se(10), one Se(11), one Se(2), one Se(4), one Se(6), one Se(7), one Se(9), and one O(2) atom. In the third La site, La(3) is bonded in a distorted single-bond geometry to one Se(1), one Se(10), one Se(11), one Se(2), one Se(3), one Se(7), one Se(8), and one O(1) atom. In the fourth La site, La(4) is bonded in a distorted single-bond geometry to one Se(10), one Se(12), one Se(2), one Se(4), one Se(7), one Se(8), one Se(9), and one O(2) atom. In the fifth La site, La(5) is bonded in a distorted single-bond geometry to one Se(10), one Se(11), one Se(12), one Se(3), one Se(5), one Se(6), one Se(7), and one O(2) atom. In the sixth La site, La(6) is bonded in a distorted single-bond geometry to one Se(1), one Se(11), one Se(3), one Se(4), one Se(5), one Se(8), one Se(9), and one O(2) atom. In the seventh La site, La(7) is bonded in a 1-coordinate geometry to one Se(11), one Se(12), one Se(3), one Se(4), one Se(5), one Se(7), one Se(8), one Se(9), and one O(1) atom. In the eighth La site, La(8) is bonded in a distorted single-bond geometry to one Se(1), one Se(10), one Se(4), one Se(5), one Se(6), one Se(7), one Se(9), and one O(1) atom. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one Se(1), one Se(12), one Se(2), one Se(5), one Se(6), and one Se(8) atom to form face-sharing FeSe6 octahedra. In the second Fe site, Fe(2) is bonded to one Se(1), one Se(12), one Se(2), one Se(5), one Se(6), and one Se(8) atom to form distorted face-sharing FeSe6 octahedra. There are twelve inequivalent Se sites. In the first Se site, Se(1) is bonded in a 6-coordinate geometry to one La(2), one La(3), one La(6), one La(8), one Fe(1), and one Fe(2) atom. In the second Se site, Se(2) is bonded in a 6-coordinate geometry to one La(1), one La(2), one La(3), one La(4), one Fe(1), and one Fe(2) atom. In the third Se site, Se(3) is bonded in a 5-coordinate geometry to one La(1), one La(3), one La(5), one La(6), and one La(7) atom. In the fourth Se site, Se(4) is bonded in a 6-coordinate geometry to one La(1), one La(2), one La(4), one La(6), one La(7), and one La(8) atom. In the fifth Se site, Se(5) is bonded in a 6-coordinate geometry to one La(5), one La(6), one La(7), one La(8), one Fe(1), and one Fe(2) atom. In the sixth Se site, Se(6) is bonded in a 6-coordinate geometry to one La(1), one La(2), one La(5), one La(8), one Fe(1), and one Fe(2) atom. In the seventh Se site, Se(7) is bonded in a 6-coordinate geometry to one La(2), one La(3), one La(4), one La(5), one La(7), and one La(8) atom. In the eighth Se site, Se(8) is bonded in a 6-coordinate geometry to one La(3), one La(4), one La(6), one La(7), one Fe(1), and one Fe(2) atom. In the ninth Se site, Se(9) is bonded in a 6-coordinate geometry to one La(1), one La(2), one La(4), one La(6), one La(7), and one La(8) atom. In the tenth Se site, Se(10) is bonded in a 5-coordinate geometry to one La(2), one La(3), one La(4), one La(5), and one La(8) atom. In the eleventh Se site, Se(11) is bonded in a 6-coordinate geometry to one La(1), one La(2), one La(3), one La(5), one La(6), and one La(7) atom. In the twelfth Se site, Se(12) is bonded in a 6-coordinate geometry to one La(1), one La(4), one La(5), one La(7), one Fe(1), and one Fe(2) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded in a tetrahedral geometry to one La(1), one La(3), one La(7), and one La(8) atom. In the second O site, O(2) is bonded in a tetrahedral geometry to one La(2), one La(4), one La(5), and one La(6) atom. is represented by the CIF card [CIF]
data_La4FeSe6O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.833
_cell_length_b   9.815
_cell_length_c   7.117
_cell_angle_alpha   90.442
_cell_angle_beta   89.778
_cell_angle_gamma   120.200
_symmetry_Int_Tables_number   1
_cell_volume   593.647
_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  0.602  0.161  1.0
  La  La1  1  0.333  0.667  0.207  1.0
  La  La2  1  0.399  0.199  0.159  1.0
  La  La3  1  0.199  0.799  0.661  1.0
  La  La4  1  0.600  0.799  0.661  1.0
  La  La5  1  0.199  0.398  0.658  1.0
  La  La6  1  0.668  0.335  0.707  1.0
  La  La7  1  0.799  0.200  0.158  1.0
  Fe  Fe8  1  0.001  0.999  1.000  1.0
  Fe  Fe9  1  0.002  0.005  0.499  1.0
  Se  Se10  1  0.124  0.248  0.260  1.0
  Se  Se11  1  0.125  0.877  0.269  1.0
  Se  Se12  1  0.530  0.470  0.446  1.0
  Se  Se13  1  0.941  0.471  0.445  1.0
  Se  Se14  1  0.875  0.123  0.761  1.0
  Se  Se15  1  0.753  0.878  0.264  1.0
  Se  Se16  1  0.530  0.060  0.445  1.0
  Se  Se17  1  0.247  0.123  0.764  1.0
  Se  Se18  1  0.060  0.529  0.946  1.0
  Se  Se19  1  0.470  0.940  0.945  1.0
  Se  Se20  1  0.469  0.529  0.945  1.0
  Se  Se21  1  0.875  0.750  0.766  1.0
  O  O22  1  0.667  0.334  0.043  1.0
  O  O23  1  0.333  0.666  0.543  1.0
[/CIF]
.
The material described by La4FeSe6O crystallizes in the triclinic P1 space group. There are eight inequivalent La sites. In the first La site, La(1) is bonded in a distorted single-bond geometry to one Se(11), one Se(12), one Se(2), one Se(3), one Se(4), one Se(6), one Se(9), and one O(1) atom. In the second La site, La(2) is bonded in a 1-coordinate geometry to one Se(1), one Se(10), one Se(11), one Se(2), one Se(4), one Se(6), one Se(7), one Se(9), and one O(2) atom. In the third La site, La(3) is bonded in a distorted single-bond geometry to one Se(1), one Se(10), one Se(11), one Se(2), one Se(3), one Se(7), one Se(8), and one O(1) atom. In the fourth La site, La(4) is bonded in a distorted single-bond geometry to one Se(10), one Se(12), one Se(2), one Se(4), one Se(7), one Se(8), one Se(9), and one O(2) atom. In the fifth La site, La(5) is bonded in a distorted single-bond geometry to one Se(10), one Se(11), one Se(12), one Se(3), one Se(5), one Se(6), one Se(7), and one O(2) atom. In the sixth La site, La(6) is bonded in a distorted single-bond geometry to one Se(1), one Se(11), one Se(3), one Se(4), one Se(5), one Se(8), one Se(9), and one O(2) atom. In the seventh La site, La(7) is bonded in a 1-coordinate geometry to one Se(11), one Se(12), one Se(3), one Se(4), one Se(5), one Se(7), one Se(8), one Se(9), and one O(1) atom. In the eighth La site, La(8) is bonded in a distorted single-bond geometry to one Se(1), one Se(10), one Se(4), one Se(5), one Se(6), one Se(7), one Se(9), and one O(1) atom. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one Se(1), one Se(12), one Se(2), one Se(5), one Se(6), and one Se(8) atom to form face-sharing FeSe6 octahedra. In the second Fe site, Fe(2) is bonded to one Se(1), one Se(12), one Se(2), one Se(5), one Se(6), and one Se(8) atom to form distorted face-sharing FeSe6 octahedra. There are twelve inequivalent Se sites. In the first Se site, Se(1) is bonded in a 6-coordinate geometry to one La(2), one La(3), one La(6), one La(8), one Fe(1), and one Fe(2) atom. In the second Se site, Se(2) is bonded in a 6-coordinate geometry to one La(1), one La(2), one La(3), one La(4), one Fe(1), and one Fe(2) atom. In the third Se site, Se(3) is bonded in a 5-coordinate geometry to one La(1), one La(3), one La(5), one La(6), and one La(7) atom. In the fourth Se site, Se(4) is bonded in a 6-coordinate geometry to one La(1), one La(2), one La(4), one La(6), one La(7), and one La(8) atom. In the fifth Se site, Se(5) is bonded in a 6-coordinate geometry to one La(5), one La(6), one La(7), one La(8), one Fe(1), and one Fe(2) atom. In the sixth Se site, Se(6) is bonded in a 6-coordinate geometry to one La(1), one La(2), one La(5), one La(8), one Fe(1), and one Fe(2) atom. In the seventh Se site, Se(7) is bonded in a 6-coordinate geometry to one La(2), one La(3), one La(4), one La(5), one La(7), and one La(8) atom. In the eighth Se site, Se(8) is bonded in a 6-coordinate geometry to one La(3), one La(4), one La(6), one La(7), one Fe(1), and one Fe(2) atom. In the ninth Se site, Se(9) is bonded in a 6-coordinate geometry to one La(1), one La(2), one La(4), one La(6), one La(7), and one La(8) atom. In the tenth Se site, Se(10) is bonded in a 5-coordinate geometry to one La(2), one La(3), one La(4), one La(5), and one La(8) atom. In the eleventh Se site, Se(11) is bonded in a 6-coordinate geometry to one La(1), one La(2), one La(3), one La(5), one La(6), and one La(7) atom. In the twelfth Se site, Se(12) is bonded in a 6-coordinate geometry to one La(1), one La(4), one La(5), one La(7), one Fe(1), and one Fe(2) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded in a tetrahedral geometry to one La(1), one La(3), one La(7), and one La(8) atom. In the second O site, O(2) is bonded in a tetrahedral geometry to one La(2), one La(4), one La(5), and one La(6) atom. is represented by the CIF card [CIF]
data_La4FeSe6O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.833
_cell_length_b   9.815
_cell_length_c   7.117
_cell_angle_alpha   90.442
_cell_angle_beta   89.778
_cell_angle_gamma   120.200
_symmetry_Int_Tables_number   1
_cell_volume   593.647
_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  0.602  0.161  1.0
  La  La1  1  0.333  0.667  0.207  1.0
  La  La2  1  0.399  0.199  0.159  1.0
  La  La3  1  0.199  0.799  0.661  1.0
  La  La4  1  0.600  0.799  0.661  1.0
  La  La5  1  0.199  0.398  0.658  1.0
  La  La6  1  0.668  0.335  0.707  1.0
  La  La7  1  0.799  0.200  0.158  1.0
  Fe  Fe8  1  0.001  0.999  1.000  1.0
  Fe  Fe9  1  0.002  0.005  0.499  1.0
  Se  Se10  1  0.124  0.248  0.260  1.0
  Se  Se11  1  0.125  0.877  0.269  1.0
  Se  Se12  1  0.530  0.470  0.446  1.0
  Se  Se13  1  0.941  0.471  0.445  1.0
  Se  Se14  1  0.875  0.123  0.761  1.0
  Se  Se15  1  0.753  0.878  0.264  1.0
  Se  Se16  1  0.530  0.060  0.445  1.0
  Se  Se17  1  0.247  0.123  0.764  1.0
  Se  Se18  1  0.060  0.529  0.946  1.0
  Se  Se19  1  0.470  0.940  0.945  1.0
  Se  Se20  1  0.469  0.529  0.945  1.0
  Se  Se21  1  0.875  0.750  0.766  1.0
  O  O22  1  0.667  0.334  0.043  1.0
  O  O23  1  0.333  0.666  0.543  1.0
[/CIF]
.