The material described by La4MnS6O 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 4-coordinate geometry to three equivalent S(1), three equivalent S(2), and one O(1) atom. In the second La site, La(2) is bonded in a 1-coordinate geometry to three equivalent S(2), four equivalent S(1), and one O(1) atom. Mn(1) is bonded to six equivalent S(2) atoms to form distorted face-sharing MnS6 octahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 5-coordinate geometry to one La(1) and four equivalent La(2) atoms. In the second S site, S(2) is bonded in a 6-coordinate geometry to one La(1), three equivalent La(2), and two equivalent Mn(1) atoms. O(1) is bonded in a tetrahedral geometry to one La(1) and three equivalent La(2) atoms. is represented by the CIF card [CIF]
data_La4MnS6O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.508
_cell_length_b   9.508
_cell_length_c   6.866
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   537.544
_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  0.667  0.333  0.715  1.0
  La  La1  1  0.333  0.667  0.215  1.0
  La  La2  1  0.197  0.803  0.683  1.0
  La  La3  1  0.395  0.197  0.183  1.0
  La  La4  1  0.803  0.605  0.183  1.0
  La  La5  1  0.197  0.395  0.683  1.0
  La  La6  1  0.605  0.803  0.683  1.0
  La  La7  1  0.803  0.197  0.183  1.0
  Mn  Mn8  1  0.000  0.000  0.484  1.0
  Mn  Mn9  1  0.000  0.000  0.984  1.0
  S  S10  1  0.531  0.062  0.461  1.0
  S  S11  1  0.469  0.938  0.961  1.0
  S  S12  1  0.062  0.531  0.961  1.0
  S  S13  1  0.531  0.469  0.461  1.0
  S  S14  1  0.876  0.124  0.785  1.0
  S  S15  1  0.753  0.876  0.285  1.0
  S  S16  1  0.124  0.247  0.285  1.0
  S  S17  1  0.876  0.753  0.785  1.0
  S  S18  1  0.469  0.531  0.961  1.0
  S  S19  1  0.938  0.469  0.461  1.0
  S  S20  1  0.124  0.876  0.285  1.0
  S  S21  1  0.247  0.124  0.785  1.0
  O  O22  1  0.333  0.667  0.561  1.0
  O  O23  1  0.667  0.333  0.061  1.0
[/CIF]
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The material described by La4MnS6O 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 4-coordinate geometry to three equivalent S(1), three equivalent S(2), and one O(1) atom. In the second La site, La(2) is bonded in a 1-coordinate geometry to three equivalent S(2), four equivalent S(1), and one O(1) atom. Mn(1) is bonded to six equivalent S(2) atoms to form distorted face-sharing MnS6 octahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 5-coordinate geometry to one La(1) and four equivalent La(2) atoms. In the second S site, S(2) is bonded in a 6-coordinate geometry to one La(1), three equivalent La(2), and two equivalent Mn(1) atoms. O(1) is bonded in a tetrahedral geometry to one La(1) and three equivalent La(2) atoms. is represented by the CIF card [CIF]
data_La4MnS6O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.508
_cell_length_b   9.508
_cell_length_c   6.866
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   537.544
_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  0.667  0.333  0.715  1.0
  La  La1  1  0.333  0.667  0.215  1.0
  La  La2  1  0.197  0.803  0.683  1.0
  La  La3  1  0.395  0.197  0.183  1.0
  La  La4  1  0.803  0.605  0.183  1.0
  La  La5  1  0.197  0.395  0.683  1.0
  La  La6  1  0.605  0.803  0.683  1.0
  La  La7  1  0.803  0.197  0.183  1.0
  Mn  Mn8  1  0.000  0.000  0.484  1.0
  Mn  Mn9  1  0.000  0.000  0.984  1.0
  S  S10  1  0.531  0.062  0.461  1.0
  S  S11  1  0.469  0.938  0.961  1.0
  S  S12  1  0.062  0.531  0.961  1.0
  S  S13  1  0.531  0.469  0.461  1.0
  S  S14  1  0.876  0.124  0.785  1.0
  S  S15  1  0.753  0.876  0.285  1.0
  S  S16  1  0.124  0.247  0.285  1.0
  S  S17  1  0.876  0.753  0.785  1.0
  S  S18  1  0.469  0.531  0.961  1.0
  S  S19  1  0.938  0.469  0.461  1.0
  S  S20  1  0.124  0.876  0.285  1.0
  S  S21  1  0.247  0.124  0.785  1.0
  O  O22  1  0.333  0.667  0.561  1.0
  O  O23  1  0.667  0.333  0.061  1.0
[/CIF]
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