The material described by CeLa(Mo3S4)4 crystallizes in the triclinic P-1 space group. Ce(1) is bonded in a body-centered cubic geometry to two equivalent S(2), two equivalent S(4), two equivalent S(5), and two equivalent S(8) atoms. La(1) is bonded in a body-centered cubic geometry to two equivalent S(1), two equivalent S(3), two equivalent S(6), and two equivalent S(7) atoms. There are six inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one S(2), one S(3), one S(4), one S(5), and one S(7) atom to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. In the second Mo site, Mo(2) is bonded to one S(1), one S(3), one S(4), one S(6), and one S(8) atom to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. In the third Mo site, Mo(3) is bonded to one S(1), one S(4), one S(5), one S(6), and one S(7) atom to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. In the fourth Mo site, Mo(4) is bonded to one S(2), one S(3), one S(5), one S(6), and one S(8) atom to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. In the fifth Mo site, Mo(5) is bonded to one S(3), one S(6), one S(7), and two equivalent S(1) atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. In the sixth Mo site, Mo(6) is bonded to one S(4), one S(5), one S(8), and two equivalent S(2) atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. There are eight inequivalent S sites. In the first S site, S(1) is bonded to one La(1), one Mo(2), one Mo(3), and two equivalent Mo(5) atoms to form a mixture of distorted corner and edge-sharing SLaMo4 trigonal bipyramids. In the second S site, S(2) is bonded in a distorted pentagonal planar geometry to one Ce(1), one Mo(1), one Mo(4), and two equivalent Mo(6) atoms. In the third S site, S(3) is bonded in a distorted pentagonal planar geometry to one La(1), one Mo(1), one Mo(2), one Mo(4), and one Mo(5) atom. In the fourth S site, S(4) is bonded in a distorted pentagonal planar geometry to one Ce(1), one Mo(1), one Mo(2), one Mo(3), and one Mo(6) atom. In the fifth S site, S(5) is bonded in a distorted pentagonal planar geometry to one Ce(1), one Mo(1), one Mo(3), one Mo(4), and one Mo(6) atom. In the sixth S site, S(6) is bonded in a distorted pentagonal planar geometry to one La(1), one Mo(2), one Mo(3), one Mo(4), and one Mo(5) atom. In the seventh S site, S(7) is bonded in a 4-coordinate geometry to one La(1), one Mo(1), one Mo(3), and one Mo(5) atom. In the eighth S site, S(8) is bonded in a 4-coordinate geometry to one Ce(1), one Mo(2), one Mo(4), and one Mo(6) atom. is represented by the CIF file [CIF]
data_LaCe(Mo3S4)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.519
_cell_length_b   6.524
_cell_length_c   13.065
_cell_angle_alpha   88.798
_cell_angle_beta   88.831
_cell_angle_gamma   88.872
_symmetry_Int_Tables_number   1
_cell_volume   555.265
_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  0.000  0.000  0.500  1.0
  Ce  Ce1  1  0.000  0.000  0.000  1.0
  Mo  Mo2  1  0.226  0.420  0.782  1.0
  Mo  Mo3  1  0.226  0.419  0.281  1.0
  Mo  Mo4  1  0.563  0.226  0.710  1.0
  Mo  Mo5  1  0.563  0.225  0.209  1.0
  Mo  Mo6  1  0.420  0.564  0.613  1.0
  Mo  Mo7  1  0.419  0.563  0.112  1.0
  Mo  Mo8  1  0.774  0.581  0.719  1.0
  Mo  Mo9  1  0.774  0.580  0.218  1.0
  Mo  Mo10  1  0.437  0.775  0.791  1.0
  Mo  Mo11  1  0.437  0.774  0.290  1.0
  Mo  Mo12  1  0.581  0.437  0.888  1.0
  Mo  Mo13  1  0.580  0.436  0.387  1.0
  S  S14  1  0.750  0.376  0.563  1.0
  S  S15  1  0.752  0.373  0.063  1.0
  S  S16  1  0.127  0.749  0.688  1.0
  S  S17  1  0.126  0.752  0.186  1.0
  S  S18  1  0.373  0.127  0.877  1.0
  S  S19  1  0.376  0.126  0.375  1.0
  S  S20  1  0.248  0.627  0.937  1.0
  S  S21  1  0.250  0.624  0.437  1.0
  S  S22  1  0.874  0.248  0.814  1.0
  S  S23  1  0.873  0.251  0.312  1.0
  S  S24  1  0.624  0.874  0.625  1.0
  S  S25  1  0.627  0.873  0.123  1.0
  S  S26  1  0.244  0.245  0.622  1.0
  S  S27  1  0.241  0.242  0.120  1.0
  S  S28  1  0.759  0.758  0.880  1.0
  S  S29  1  0.756  0.755  0.378  1.0
[/CIF]
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The material described by CeLa(Mo3S4)4 crystallizes in the triclinic P-1 space group. Ce(1) is bonded in a body-centered cubic geometry to two equivalent S(2), two equivalent S(4), two equivalent S(5), and two equivalent S(8) atoms. La(1) is bonded in a body-centered cubic geometry to two equivalent S(1), two equivalent S(3), two equivalent S(6), and two equivalent S(7) atoms. There are six inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one S(2), one S(3), one S(4), one S(5), and one S(7) atom to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. In the second Mo site, Mo(2) is bonded to one S(1), one S(3), one S(4), one S(6), and one S(8) atom to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. In the third Mo site, Mo(3) is bonded to one S(1), one S(4), one S(5), one S(6), and one S(7) atom to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. In the fourth Mo site, Mo(4) is bonded to one S(2), one S(3), one S(5), one S(6), and one S(8) atom to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. In the fifth Mo site, Mo(5) is bonded to one S(3), one S(6), one S(7), and two equivalent S(1) atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. In the sixth Mo site, Mo(6) is bonded to one S(4), one S(5), one S(8), and two equivalent S(2) atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. There are eight inequivalent S sites. In the first S site, S(1) is bonded to one La(1), one Mo(2), one Mo(3), and two equivalent Mo(5) atoms to form a mixture of distorted corner and edge-sharing SLaMo4 trigonal bipyramids. In the second S site, S(2) is bonded in a distorted pentagonal planar geometry to one Ce(1), one Mo(1), one Mo(4), and two equivalent Mo(6) atoms. In the third S site, S(3) is bonded in a distorted pentagonal planar geometry to one La(1), one Mo(1), one Mo(2), one Mo(4), and one Mo(5) atom. In the fourth S site, S(4) is bonded in a distorted pentagonal planar geometry to one Ce(1), one Mo(1), one Mo(2), one Mo(3), and one Mo(6) atom. In the fifth S site, S(5) is bonded in a distorted pentagonal planar geometry to one Ce(1), one Mo(1), one Mo(3), one Mo(4), and one Mo(6) atom. In the sixth S site, S(6) is bonded in a distorted pentagonal planar geometry to one La(1), one Mo(2), one Mo(3), one Mo(4), and one Mo(5) atom. In the seventh S site, S(7) is bonded in a 4-coordinate geometry to one La(1), one Mo(1), one Mo(3), and one Mo(5) atom. In the eighth S site, S(8) is bonded in a 4-coordinate geometry to one Ce(1), one Mo(2), one Mo(4), and one Mo(6) atom. is represented by the CIF file [CIF]
data_LaCe(Mo3S4)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.519
_cell_length_b   6.524
_cell_length_c   13.065
_cell_angle_alpha   88.798
_cell_angle_beta   88.831
_cell_angle_gamma   88.872
_symmetry_Int_Tables_number   1
_cell_volume   555.265
_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  0.000  0.000  0.500  1.0
  Ce  Ce1  1  0.000  0.000  0.000  1.0
  Mo  Mo2  1  0.226  0.420  0.782  1.0
  Mo  Mo3  1  0.226  0.419  0.281  1.0
  Mo  Mo4  1  0.563  0.226  0.710  1.0
  Mo  Mo5  1  0.563  0.225  0.209  1.0
  Mo  Mo6  1  0.420  0.564  0.613  1.0
  Mo  Mo7  1  0.419  0.563  0.112  1.0
  Mo  Mo8  1  0.774  0.581  0.719  1.0
  Mo  Mo9  1  0.774  0.580  0.218  1.0
  Mo  Mo10  1  0.437  0.775  0.791  1.0
  Mo  Mo11  1  0.437  0.774  0.290  1.0
  Mo  Mo12  1  0.581  0.437  0.888  1.0
  Mo  Mo13  1  0.580  0.436  0.387  1.0
  S  S14  1  0.750  0.376  0.563  1.0
  S  S15  1  0.752  0.373  0.063  1.0
  S  S16  1  0.127  0.749  0.688  1.0
  S  S17  1  0.126  0.752  0.186  1.0
  S  S18  1  0.373  0.127  0.877  1.0
  S  S19  1  0.376  0.126  0.375  1.0
  S  S20  1  0.248  0.627  0.937  1.0
  S  S21  1  0.250  0.624  0.437  1.0
  S  S22  1  0.874  0.248  0.814  1.0
  S  S23  1  0.873  0.251  0.312  1.0
  S  S24  1  0.624  0.874  0.625  1.0
  S  S25  1  0.627  0.873  0.123  1.0
  S  S26  1  0.244  0.245  0.622  1.0
  S  S27  1  0.241  0.242  0.120  1.0
  S  S28  1  0.759  0.758  0.880  1.0
  S  S29  1  0.756  0.755  0.378  1.0
[/CIF]
.