The material described by La4MnS6O crystallizes in the triclinic P1 space group. There are eight inequivalent La sites. In the first La site, La(1) is bonded in a 1-coordinate geometry to one S(11), one S(12), one S(2), one S(4), one S(5), one S(7), one S(9), and one O(2) atom. In the second La site, La(2) is bonded in a 4-coordinate geometry to one S(12), one S(2), one S(3), one S(6), one S(7), one S(9), and one O(1) atom. In the third La site, La(3) is bonded in a 1-coordinate geometry to one S(10), one S(11), one S(12), one S(2), one S(3), one S(5), one S(8), and one O(1) atom. In the fourth La site, La(4) is bonded in a 4-coordinate geometry to one S(1), one S(10), one S(11), one S(4), one S(5), one S(8), and one O(2) atom. In the fifth La site, La(5) is bonded in a 1-coordinate geometry to one S(10), one S(12), one S(3), one S(4), one S(6), one S(8), one S(9), and one O(2) atom. In the sixth La site, La(6) is bonded in a 1-coordinate geometry to one S(1), one S(10), one S(11), one S(3), one S(4), one S(7), one S(9), and one O(1) atom. In the seventh La site, La(7) is bonded in a 1-coordinate geometry to one S(1), one S(2), one S(4), one S(5), one S(6), one S(8), one S(9), and one O(1) atom. In the eighth La site, La(8) is bonded in a 1-coordinate geometry to one S(1), one S(10), one S(2), one S(3), one S(5), one S(6), one S(7), and one O(2) atom. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one S(1), one S(11), one S(12), one S(6), one S(7), and one S(8) atom to form face-sharing MnS6 octahedra. In the second Mn site, Mn(2) is bonded to one S(1), one S(11), one S(12), one S(6), one S(7), and one S(8) atom to form distorted face-sharing MnS6 octahedra. There are twelve inequivalent S sites. In the first S site, S(1) is bonded in a 6-coordinate geometry to one La(4), one La(6), one La(7), one La(8), one Mn(1), and one Mn(2) atom. In the second S site, S(2) is bonded in a 5-coordinate geometry to one La(1), one La(2), one La(3), one La(7), and one La(8) atom. In the third S site, S(3) is bonded in a 5-coordinate geometry to one La(2), one La(3), one La(5), one La(6), and one La(8) atom. In the fourth S site, S(4) is bonded in a 5-coordinate geometry to one La(1), one La(4), one La(5), one La(6), and one La(7) atom. In the fifth S site, S(5) is bonded in a 5-coordinate geometry to one La(1), one La(3), one La(4), one La(7), and one La(8) atom. In the sixth S site, S(6) is bonded in a 6-coordinate geometry to one La(2), one La(5), one La(7), one La(8), one Mn(1), and one Mn(2) atom. In the seventh S site, S(7) is bonded in a 6-coordinate geometry to one La(1), one La(2), one La(6), one La(8), one Mn(1), and one Mn(2) atom. In the eighth S site, S(8) is bonded in a 6-coordinate geometry to one La(3), one La(4), one La(5), one La(7), one Mn(1), and one Mn(2) atom. In the ninth S site, S(9) is bonded in a 5-coordinate geometry to one La(1), one La(2), one La(5), one La(6), and one La(7) atom. In the tenth S site, S(10) is bonded in a 5-coordinate geometry to one La(3), one La(4), one La(5), one La(6), and one La(8) atom. In the eleventh S site, S(11) is bonded in a 6-coordinate geometry to one La(1), one La(3), one La(4), one La(6), one Mn(1), and one Mn(2) atom. In the twelfth S site, S(12) is bonded in a 6-coordinate geometry to one La(1), one La(2), one La(3), one La(5), one Mn(1), and one Mn(2) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded in a tetrahedral geometry to one La(2), one La(3), one La(6), and one La(7) atom. In the second O site, O(2) is bonded in a tetrahedral geometry to one La(1), one La(4), one La(5), and one La(8) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_La4MnS6O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.498
_cell_length_b   9.503
_cell_length_c   6.797
_cell_angle_alpha   89.937
_cell_angle_beta   90.048
_cell_angle_gamma   120.078
_symmetry_Int_Tables_number   1
_cell_volume   530.907
_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  0.393  0.197  0.179  1.0
  La  La1  1  0.334  0.667  0.212  1.0
  La  La2  1  0.197  0.804  0.680  1.0
  La  La3  1  0.666  0.333  0.712  1.0
  La  La4  1  0.803  0.607  0.180  1.0
  La  La5  1  0.197  0.393  0.681  1.0
  La  La6  1  0.608  0.804  0.679  1.0
  La  La7  1  0.803  0.197  0.181  1.0
  Mn  Mn8  1  0.001  0.003  0.511  1.0
  Mn  Mn9  1  0.997  0.995  0.015  1.0
  S  S10  1  0.881  0.119  0.782  1.0
  S  S11  1  0.470  0.940  0.960  1.0
  S  S12  1  0.061  0.530  0.960  1.0
  S  S13  1  0.530  0.470  0.460  1.0
  S  S14  1  0.530  0.061  0.460  1.0
  S  S15  1  0.762  0.881  0.281  1.0
  S  S16  1  0.118  0.237  0.281  1.0
  S  S17  1  0.882  0.763  0.781  1.0
  S  S18  1  0.470  0.531  0.960  1.0
  S  S19  1  0.940  0.470  0.460  1.0
  S  S20  1  0.238  0.119  0.781  1.0
  S  S21  1  0.119  0.881  0.282  1.0
  O  O22  1  0.333  0.666  0.558  1.0
  O  O23  1  0.667  0.334  0.058  1.0
[/CIF]
.
The material described by La4MnS6O crystallizes in the triclinic P1 space group. There are eight inequivalent La sites. In the first La site, La(1) is bonded in a 1-coordinate geometry to one S(11), one S(12), one S(2), one S(4), one S(5), one S(7), one S(9), and one O(2) atom. In the second La site, La(2) is bonded in a 4-coordinate geometry to one S(12), one S(2), one S(3), one S(6), one S(7), one S(9), and one O(1) atom. In the third La site, La(3) is bonded in a 1-coordinate geometry to one S(10), one S(11), one S(12), one S(2), one S(3), one S(5), one S(8), and one O(1) atom. In the fourth La site, La(4) is bonded in a 4-coordinate geometry to one S(1), one S(10), one S(11), one S(4), one S(5), one S(8), and one O(2) atom. In the fifth La site, La(5) is bonded in a 1-coordinate geometry to one S(10), one S(12), one S(3), one S(4), one S(6), one S(8), one S(9), and one O(2) atom. In the sixth La site, La(6) is bonded in a 1-coordinate geometry to one S(1), one S(10), one S(11), one S(3), one S(4), one S(7), one S(9), and one O(1) atom. In the seventh La site, La(7) is bonded in a 1-coordinate geometry to one S(1), one S(2), one S(4), one S(5), one S(6), one S(8), one S(9), and one O(1) atom. In the eighth La site, La(8) is bonded in a 1-coordinate geometry to one S(1), one S(10), one S(2), one S(3), one S(5), one S(6), one S(7), and one O(2) atom. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one S(1), one S(11), one S(12), one S(6), one S(7), and one S(8) atom to form face-sharing MnS6 octahedra. In the second Mn site, Mn(2) is bonded to one S(1), one S(11), one S(12), one S(6), one S(7), and one S(8) atom to form distorted face-sharing MnS6 octahedra. There are twelve inequivalent S sites. In the first S site, S(1) is bonded in a 6-coordinate geometry to one La(4), one La(6), one La(7), one La(8), one Mn(1), and one Mn(2) atom. In the second S site, S(2) is bonded in a 5-coordinate geometry to one La(1), one La(2), one La(3), one La(7), and one La(8) atom. In the third S site, S(3) is bonded in a 5-coordinate geometry to one La(2), one La(3), one La(5), one La(6), and one La(8) atom. In the fourth S site, S(4) is bonded in a 5-coordinate geometry to one La(1), one La(4), one La(5), one La(6), and one La(7) atom. In the fifth S site, S(5) is bonded in a 5-coordinate geometry to one La(1), one La(3), one La(4), one La(7), and one La(8) atom. In the sixth S site, S(6) is bonded in a 6-coordinate geometry to one La(2), one La(5), one La(7), one La(8), one Mn(1), and one Mn(2) atom. In the seventh S site, S(7) is bonded in a 6-coordinate geometry to one La(1), one La(2), one La(6), one La(8), one Mn(1), and one Mn(2) atom. In the eighth S site, S(8) is bonded in a 6-coordinate geometry to one La(3), one La(4), one La(5), one La(7), one Mn(1), and one Mn(2) atom. In the ninth S site, S(9) is bonded in a 5-coordinate geometry to one La(1), one La(2), one La(5), one La(6), and one La(7) atom. In the tenth S site, S(10) is bonded in a 5-coordinate geometry to one La(3), one La(4), one La(5), one La(6), and one La(8) atom. In the eleventh S site, S(11) is bonded in a 6-coordinate geometry to one La(1), one La(3), one La(4), one La(6), one Mn(1), and one Mn(2) atom. In the twelfth S site, S(12) is bonded in a 6-coordinate geometry to one La(1), one La(2), one La(3), one La(5), one Mn(1), and one Mn(2) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded in a tetrahedral geometry to one La(2), one La(3), one La(6), and one La(7) atom. In the second O site, O(2) is bonded in a tetrahedral geometry to one La(1), one La(4), one La(5), and one La(8) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_La4MnS6O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.498
_cell_length_b   9.503
_cell_length_c   6.797
_cell_angle_alpha   89.937
_cell_angle_beta   90.048
_cell_angle_gamma   120.078
_symmetry_Int_Tables_number   1
_cell_volume   530.907
_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  0.393  0.197  0.179  1.0
  La  La1  1  0.334  0.667  0.212  1.0
  La  La2  1  0.197  0.804  0.680  1.0
  La  La3  1  0.666  0.333  0.712  1.0
  La  La4  1  0.803  0.607  0.180  1.0
  La  La5  1  0.197  0.393  0.681  1.0
  La  La6  1  0.608  0.804  0.679  1.0
  La  La7  1  0.803  0.197  0.181  1.0
  Mn  Mn8  1  0.001  0.003  0.511  1.0
  Mn  Mn9  1  0.997  0.995  0.015  1.0
  S  S10  1  0.881  0.119  0.782  1.0
  S  S11  1  0.470  0.940  0.960  1.0
  S  S12  1  0.061  0.530  0.960  1.0
  S  S13  1  0.530  0.470  0.460  1.0
  S  S14  1  0.530  0.061  0.460  1.0
  S  S15  1  0.762  0.881  0.281  1.0
  S  S16  1  0.118  0.237  0.281  1.0
  S  S17  1  0.882  0.763  0.781  1.0
  S  S18  1  0.470  0.531  0.960  1.0
  S  S19  1  0.940  0.470  0.460  1.0
  S  S20  1  0.238  0.119  0.781  1.0
  S  S21  1  0.119  0.881  0.282  1.0
  O  O22  1  0.333  0.666  0.558  1.0
  O  O23  1  0.667  0.334  0.058  1.0
[/CIF]
.