The structure described by LaMo6(SeS)4 crystallizes in the triclinic P1 space group. La(1) is bonded in a body-centered cubic geometry to one Se(1), one Se(2), one Se(3), one Se(4), one S(1), one S(2), one S(3), and one S(4) atom. There are six inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one Se(1), one Se(2), one Se(3), one S(1), and one S(4) atom to form distorted MoSe3S2 square pyramids that share  a cornercorner with one Mo(3)Se2S3 square pyramid,  a cornercorner with one Mo(2)Se3S2 square pyramid,  a cornercorner with one Mo(6)Se3S2 square pyramid,  an edgeedge with one Mo(3)Se2S3 square pyramid,  an edgeedge with one Mo(4)Se2S3 square pyramid,  an edgeedge with one Mo(2)Se3S2 square pyramid, and  an edgeedge with one Mo(6)Se3S2 square pyramid. In the second Mo site, Mo(2) is bonded to one Se(1), one Se(3), one Se(4), one S(1), and one S(3) atom to form distorted MoSe3S2 square pyramids that share  a cornercorner with one Mo(3)Se2S3 square pyramid,  a cornercorner with one Mo(4)Se2S3 square pyramid,  a cornercorner with one Mo(1)Se3S2 square pyramid,  a cornercorner with one Mo(6)Se3S2 square pyramid,  an edgeedge with one Mo(3)Se2S3 square pyramid,  an edgeedge with one Mo(4)Se2S3 square pyramid,  an edgeedge with one Mo(1)Se3S2 square pyramid, and  an edgeedge with one Mo(6)Se3S2 square pyramid. In the third Mo site, Mo(3) is bonded to one Se(2), one Se(4), one S(1), one S(3), and one S(4) atom to form distorted MoSe2S3 square pyramids that share  a cornercorner with one Mo(4)Se2S3 square pyramid,  a cornercorner with one Mo(1)Se3S2 square pyramid,  a cornercorner with one Mo(2)Se3S2 square pyramid,  an edgeedge with one Mo(4)Se2S3 square pyramid,  an edgeedge with one Mo(1)Se3S2 square pyramid,  an edgeedge with one Mo(2)Se3S2 square pyramid, and  an edgeedge with one Mo(6)Se3S2 square pyramid. In the fourth Mo site, Mo(4) is bonded to one Se(3), one Se(4), one S(2), one S(3), and one S(4) atom to form distorted MoSe2S3 square pyramids that share  a cornercorner with one Mo(3)Se2S3 square pyramid,  a cornercorner with one Mo(2)Se3S2 square pyramid,  a cornercorner with one Mo(6)Se3S2 square pyramid,  an edgeedge with one Mo(3)Se2S3 square pyramid,  an edgeedge with one Mo(1)Se3S2 square pyramid,  an edgeedge with one Mo(2)Se3S2 square pyramid, and  an edgeedge with one Mo(6)Se3S2 square pyramid. In the fifth Mo site, Mo(5) is bonded in a 5-coordinate geometry to one Se(1), one Se(2), one Se(4), one S(2), and one S(4) atom. In the sixth Mo site, Mo(6) is bonded to one Se(1), one Se(2), one Se(3), one S(2), and one S(3) atom to form distorted MoSe3S2 square pyramids that share  a cornercorner with one Mo(4)Se2S3 square pyramid,  a cornercorner with one Mo(1)Se3S2 square pyramid,  a cornercorner with one Mo(2)Se3S2 square pyramid,  an edgeedge with one Mo(3)Se2S3 square pyramid,  an edgeedge with one Mo(4)Se2S3 square pyramid,  an edgeedge with one Mo(1)Se3S2 square pyramid, and  an edgeedge with one Mo(2)Se3S2 square pyramid. There are four inequivalent Se sites. In the first Se site, Se(1) is bonded in a 5-coordinate geometry to one La(1), one Mo(1), one Mo(2), one Mo(5), and one Mo(6) atom. In the second Se site, Se(2) is bonded in a 5-coordinate geometry to one La(1), one Mo(1), one Mo(3), one Mo(5), and one Mo(6) atom. In the third Se site, Se(3) is bonded in a 5-coordinate geometry to one La(1), one Mo(1), one Mo(2), one Mo(4), and one Mo(6) atom. In the fourth Se site, Se(4) is bonded in a 5-coordinate geometry to one La(1), one Mo(2), one Mo(3), one Mo(4), and one Mo(5) atom. There are four inequivalent S sites. In the first S site, S(1) is bonded in a 4-coordinate geometry to one La(1), one Mo(1), one Mo(2), and one Mo(3) atom. In the second S site, S(2) is bonded in a 4-coordinate geometry to one La(1), one Mo(4), one Mo(5), and one Mo(6) atom. In the third S site, S(3) is bonded to one La(1), one Mo(2), one Mo(3), one Mo(4), and one Mo(6) atom to form distorted corner-sharing SLaMo4 trigonal bipyramids. In the fourth S site, S(4) is bonded to one La(1), one Mo(1), one Mo(3), one Mo(4), and one Mo(5) atom to form distorted corner-sharing SLaMo4 trigonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_LaMo6(SeS)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.699
_cell_length_b   6.705
_cell_length_c   6.769
_cell_angle_alpha   90.244
_cell_angle_beta   90.781
_cell_angle_gamma   90.105
_symmetry_Int_Tables_number   1
_cell_volume   304.041
_cell_formula_units_Z   1
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  0.996  0.009  0.998  1.0
  Mo  Mo1  1  0.233  0.555  0.577  1.0
  Mo  Mo2  1  0.560  0.417  0.763  1.0
  Mo  Mo3  1  0.419  0.231  0.442  1.0
  Mo  Mo4  1  0.771  0.439  0.421  1.0
  Mo  Mo5  1  0.441  0.577  0.235  1.0
  Mo  Mo6  1  0.584  0.769  0.556  1.0
  Se  Se7  1  0.378  0.754  0.876  1.0
  Se  Se8  1  0.241  0.877  0.374  1.0
  Se  Se9  1  0.882  0.625  0.756  1.0
  Se  Se10  1  0.623  0.242  0.121  1.0
  S  S11  1  0.244  0.243  0.752  1.0
  S  S12  1  0.757  0.753  0.247  1.0
  S  S13  1  0.739  0.131  0.620  1.0
  S  S14  1  0.130  0.377  0.262  1.0
[/CIF]
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The structure described by LaMo6(SeS)4 crystallizes in the triclinic P1 space group. La(1) is bonded in a body-centered cubic geometry to one Se(1), one Se(2), one Se(3), one Se(4), one S(1), one S(2), one S(3), and one S(4) atom. There are six inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one Se(1), one Se(2), one Se(3), one S(1), and one S(4) atom to form distorted MoSe3S2 square pyramids that share  a cornercorner with one Mo(3)Se2S3 square pyramid,  a cornercorner with one Mo(2)Se3S2 square pyramid,  a cornercorner with one Mo(6)Se3S2 square pyramid,  an edgeedge with one Mo(3)Se2S3 square pyramid,  an edgeedge with one Mo(4)Se2S3 square pyramid,  an edgeedge with one Mo(2)Se3S2 square pyramid, and  an edgeedge with one Mo(6)Se3S2 square pyramid. In the second Mo site, Mo(2) is bonded to one Se(1), one Se(3), one Se(4), one S(1), and one S(3) atom to form distorted MoSe3S2 square pyramids that share  a cornercorner with one Mo(3)Se2S3 square pyramid,  a cornercorner with one Mo(4)Se2S3 square pyramid,  a cornercorner with one Mo(1)Se3S2 square pyramid,  a cornercorner with one Mo(6)Se3S2 square pyramid,  an edgeedge with one Mo(3)Se2S3 square pyramid,  an edgeedge with one Mo(4)Se2S3 square pyramid,  an edgeedge with one Mo(1)Se3S2 square pyramid, and  an edgeedge with one Mo(6)Se3S2 square pyramid. In the third Mo site, Mo(3) is bonded to one Se(2), one Se(4), one S(1), one S(3), and one S(4) atom to form distorted MoSe2S3 square pyramids that share  a cornercorner with one Mo(4)Se2S3 square pyramid,  a cornercorner with one Mo(1)Se3S2 square pyramid,  a cornercorner with one Mo(2)Se3S2 square pyramid,  an edgeedge with one Mo(4)Se2S3 square pyramid,  an edgeedge with one Mo(1)Se3S2 square pyramid,  an edgeedge with one Mo(2)Se3S2 square pyramid, and  an edgeedge with one Mo(6)Se3S2 square pyramid. In the fourth Mo site, Mo(4) is bonded to one Se(3), one Se(4), one S(2), one S(3), and one S(4) atom to form distorted MoSe2S3 square pyramids that share  a cornercorner with one Mo(3)Se2S3 square pyramid,  a cornercorner with one Mo(2)Se3S2 square pyramid,  a cornercorner with one Mo(6)Se3S2 square pyramid,  an edgeedge with one Mo(3)Se2S3 square pyramid,  an edgeedge with one Mo(1)Se3S2 square pyramid,  an edgeedge with one Mo(2)Se3S2 square pyramid, and  an edgeedge with one Mo(6)Se3S2 square pyramid. In the fifth Mo site, Mo(5) is bonded in a 5-coordinate geometry to one Se(1), one Se(2), one Se(4), one S(2), and one S(4) atom. In the sixth Mo site, Mo(6) is bonded to one Se(1), one Se(2), one Se(3), one S(2), and one S(3) atom to form distorted MoSe3S2 square pyramids that share  a cornercorner with one Mo(4)Se2S3 square pyramid,  a cornercorner with one Mo(1)Se3S2 square pyramid,  a cornercorner with one Mo(2)Se3S2 square pyramid,  an edgeedge with one Mo(3)Se2S3 square pyramid,  an edgeedge with one Mo(4)Se2S3 square pyramid,  an edgeedge with one Mo(1)Se3S2 square pyramid, and  an edgeedge with one Mo(2)Se3S2 square pyramid. There are four inequivalent Se sites. In the first Se site, Se(1) is bonded in a 5-coordinate geometry to one La(1), one Mo(1), one Mo(2), one Mo(5), and one Mo(6) atom. In the second Se site, Se(2) is bonded in a 5-coordinate geometry to one La(1), one Mo(1), one Mo(3), one Mo(5), and one Mo(6) atom. In the third Se site, Se(3) is bonded in a 5-coordinate geometry to one La(1), one Mo(1), one Mo(2), one Mo(4), and one Mo(6) atom. In the fourth Se site, Se(4) is bonded in a 5-coordinate geometry to one La(1), one Mo(2), one Mo(3), one Mo(4), and one Mo(5) atom. There are four inequivalent S sites. In the first S site, S(1) is bonded in a 4-coordinate geometry to one La(1), one Mo(1), one Mo(2), and one Mo(3) atom. In the second S site, S(2) is bonded in a 4-coordinate geometry to one La(1), one Mo(4), one Mo(5), and one Mo(6) atom. In the third S site, S(3) is bonded to one La(1), one Mo(2), one Mo(3), one Mo(4), and one Mo(6) atom to form distorted corner-sharing SLaMo4 trigonal bipyramids. In the fourth S site, S(4) is bonded to one La(1), one Mo(1), one Mo(3), one Mo(4), and one Mo(5) atom to form distorted corner-sharing SLaMo4 trigonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_LaMo6(SeS)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.699
_cell_length_b   6.705
_cell_length_c   6.769
_cell_angle_alpha   90.244
_cell_angle_beta   90.781
_cell_angle_gamma   90.105
_symmetry_Int_Tables_number   1
_cell_volume   304.041
_cell_formula_units_Z   1
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  0.996  0.009  0.998  1.0
  Mo  Mo1  1  0.233  0.555  0.577  1.0
  Mo  Mo2  1  0.560  0.417  0.763  1.0
  Mo  Mo3  1  0.419  0.231  0.442  1.0
  Mo  Mo4  1  0.771  0.439  0.421  1.0
  Mo  Mo5  1  0.441  0.577  0.235  1.0
  Mo  Mo6  1  0.584  0.769  0.556  1.0
  Se  Se7  1  0.378  0.754  0.876  1.0
  Se  Se8  1  0.241  0.877  0.374  1.0
  Se  Se9  1  0.882  0.625  0.756  1.0
  Se  Se10  1  0.623  0.242  0.121  1.0
  S  S11  1  0.244  0.243  0.752  1.0
  S  S12  1  0.757  0.753  0.247  1.0
  S  S13  1  0.739  0.131  0.620  1.0
  S  S14  1  0.130  0.377  0.262  1.0
[/CIF]
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