The material described by Mo7S8 crystallizes in the triclinic P1 space group. There are fourteen inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 5-coordinate geometry to one S(1), one S(14), one S(3), one S(6), and one S(8) atom. In the second Mo site, Mo(2) is bonded to one S(1), one S(15), one S(3), one S(5), and one S(7) 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(16), one S(2), 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 fourth Mo site, Mo(4) is bonded to one S(1), one S(11), one S(3), one S(6), and one S(9) 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(10), one S(12), one S(2), one S(4), and one S(5) atom 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(1), one S(13), one S(5), one S(7), and one S(9) atom to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. In the seventh Mo site, Mo(7) is bonded to one S(10), one S(14), one S(2), one S(6), and one S(8) atom to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. In the eighth Mo site, Mo(8) is bonded to one S(11), one S(15), one S(3), one S(7), and one S(9) atom to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. In the ninth Mo site, Mo(9) is bonded in a 5-coordinate geometry to one S(10), one S(12), one S(16), one S(4), and one S(8) atom. In the tenth Mo site, Mo(10) is bonded to one S(12), one S(13), one S(15), one S(5), and one S(7) atom to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. In the eleventh Mo site, Mo(11) is bonded to one S(11), one S(14), one S(16), one S(6), and one S(8) atom to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. In the twelfth Mo site, Mo(12) is bonded to one S(1), one S(11), one S(13), one S(15), and one S(9) atom to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. In the thirteenth Mo site, Mo(13) is bonded to one S(10), one S(12), one S(14), one S(16), and one S(2) atom to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. In the fourteenth Mo site, Mo(14) is bonded in a 5-coordinate geometry to one S(10), one S(13), one S(2), one S(4), and one S(5) atom. There are sixteen inequivalent S sites. In the first S site, S(1) is bonded in a distorted pentagonal planar geometry to one Mo(1), one Mo(12), one Mo(2), one Mo(4), and one Mo(6) atom. In the second S site, S(2) is bonded in a distorted pentagonal planar geometry to one Mo(13), one Mo(14), one Mo(3), one Mo(5), and one Mo(7) atom. In the third S site, S(3) is bonded in a distorted rectangular see-saw-like geometry to one Mo(1), one Mo(2), one Mo(4), and one Mo(8) atom. In the fourth S site, S(4) is bonded in a 4-coordinate geometry to one Mo(14), one Mo(3), one Mo(5), and one Mo(9) atom. In the fifth S site, S(5) is bonded in a distorted pentagonal planar geometry to one Mo(10), one Mo(14), one Mo(2), one Mo(5), and one Mo(6) atom. In the sixth S site, S(6) is bonded in a distorted pentagonal planar geometry to one Mo(1), one Mo(11), one Mo(3), one Mo(4), and one Mo(7) atom. In the seventh S site, S(7) is bonded in a 4-coordinate geometry to one Mo(10), one Mo(2), one Mo(6), and one Mo(8) atom. In the eighth S site, S(8) is bonded in a distorted pentagonal planar geometry to one Mo(1), one Mo(11), one Mo(3), one Mo(7), and one Mo(9) atom. In the ninth S site, S(9) is bonded in a 4-coordinate geometry to one Mo(12), one Mo(4), one Mo(6), and one Mo(8) atom. In the tenth S site, S(10) is bonded in a distorted pentagonal planar geometry to one Mo(13), one Mo(14), one Mo(5), one Mo(7), and one Mo(9) atom. In the eleventh S site, S(11) is bonded in a distorted rectangular see-saw-like geometry to one Mo(11), one Mo(12), one Mo(4), and one Mo(8) atom. In the twelfth S site, S(12) is bonded in a 4-coordinate geometry to one Mo(10), one Mo(13), one Mo(5), and one Mo(9) atom. In the thirteenth S site, S(13) is bonded in a 4-coordinate geometry to one Mo(10), one Mo(12), one Mo(14), and one Mo(6) atom. In the fourteenth S site, S(14) is bonded in a 4-coordinate geometry to one Mo(1), one Mo(11), one Mo(13), and one Mo(7) atom. In the fifteenth S site, S(15) is bonded in a distorted rectangular see-saw-like geometry to one Mo(10), one Mo(12), one Mo(2), and one Mo(8) atom. In the sixteenth S site, S(16) is bonded in a distorted rectangular see-saw-like geometry to one Mo(11), one Mo(13), one Mo(3), and one Mo(9) atom. is represented by the CIF card [CIF]
data_Mo7S8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.443
_cell_length_b   6.514
_cell_length_c   13.081
_cell_angle_alpha   94.326
_cell_angle_beta   94.497
_cell_angle_gamma   96.563
_symmetry_Int_Tables_number   1
_cell_volume   541.741
_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
  Mo  Mo0  1  0.177  0.895  0.010  1.0
  Mo  Mo1  1  0.209  0.419  0.272  1.0
  Mo  Mo2  1  0.218  0.382  0.771  1.0
  Mo  Mo3  1  0.404  0.564  0.106  1.0
  Mo  Mo4  1  0.403  0.542  0.607  1.0
  Mo  Mo5  1  0.448  0.798  0.293  1.0
  Mo  Mo6  1  0.477  0.774  0.801  1.0
  Mo  Mo7  1  0.533  0.235  0.203  1.0
  Mo  Mo8  1  0.540  0.210  0.702  1.0
  Mo  Mo9  1  0.588  0.470  0.390  1.0
  Mo  Mo10  1  0.602  0.444  0.891  1.0
  Mo  Mo11  1  0.775  0.611  0.225  1.0
  Mo  Mo12  1  0.787  0.581  0.727  1.0
  Mo  Mo13  1  0.019  0.815  0.546  1.0
  S  S14  1  0.129  0.750  0.176  1.0
  S  S15  1  0.151  0.717  0.703  1.0
  S  S16  1  0.189  0.232  0.103  1.0
  S  S17  1  0.193  0.172  0.603  1.0
  S  S18  1  0.257  0.649  0.433  1.0
  S  S19  1  0.276  0.596  0.926  1.0
  S  S20  1  0.357  0.148  0.361  1.0
  S  S21  1  0.368  0.117  0.871  1.0
  S  S22  1  0.633  0.889  0.138  1.0
  S  S23  1  0.640  0.862  0.634  1.0
  S  S24  1  0.716  0.385  0.068  1.0
  S  S25  1  0.709  0.373  0.565  1.0
  S  S26  1  0.793  0.818  0.389  1.0
  S  S27  1  0.832  0.779  0.901  1.0
  S  S28  1  0.853  0.300  0.313  1.0
  S  S29  1  0.861  0.264  0.811  1.0
[/CIF]
.
The material described by Mo7S8 crystallizes in the triclinic P1 space group. There are fourteen inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 5-coordinate geometry to one S(1), one S(14), one S(3), one S(6), and one S(8) atom. In the second Mo site, Mo(2) is bonded to one S(1), one S(15), one S(3), one S(5), and one S(7) 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(16), one S(2), 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 fourth Mo site, Mo(4) is bonded to one S(1), one S(11), one S(3), one S(6), and one S(9) 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(10), one S(12), one S(2), one S(4), and one S(5) atom 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(1), one S(13), one S(5), one S(7), and one S(9) atom to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. In the seventh Mo site, Mo(7) is bonded to one S(10), one S(14), one S(2), one S(6), and one S(8) atom to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. In the eighth Mo site, Mo(8) is bonded to one S(11), one S(15), one S(3), one S(7), and one S(9) atom to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. In the ninth Mo site, Mo(9) is bonded in a 5-coordinate geometry to one S(10), one S(12), one S(16), one S(4), and one S(8) atom. In the tenth Mo site, Mo(10) is bonded to one S(12), one S(13), one S(15), one S(5), and one S(7) atom to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. In the eleventh Mo site, Mo(11) is bonded to one S(11), one S(14), one S(16), one S(6), and one S(8) atom to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. In the twelfth Mo site, Mo(12) is bonded to one S(1), one S(11), one S(13), one S(15), and one S(9) atom to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. In the thirteenth Mo site, Mo(13) is bonded to one S(10), one S(12), one S(14), one S(16), and one S(2) atom to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. In the fourteenth Mo site, Mo(14) is bonded in a 5-coordinate geometry to one S(10), one S(13), one S(2), one S(4), and one S(5) atom. There are sixteen inequivalent S sites. In the first S site, S(1) is bonded in a distorted pentagonal planar geometry to one Mo(1), one Mo(12), one Mo(2), one Mo(4), and one Mo(6) atom. In the second S site, S(2) is bonded in a distorted pentagonal planar geometry to one Mo(13), one Mo(14), one Mo(3), one Mo(5), and one Mo(7) atom. In the third S site, S(3) is bonded in a distorted rectangular see-saw-like geometry to one Mo(1), one Mo(2), one Mo(4), and one Mo(8) atom. In the fourth S site, S(4) is bonded in a 4-coordinate geometry to one Mo(14), one Mo(3), one Mo(5), and one Mo(9) atom. In the fifth S site, S(5) is bonded in a distorted pentagonal planar geometry to one Mo(10), one Mo(14), one Mo(2), one Mo(5), and one Mo(6) atom. In the sixth S site, S(6) is bonded in a distorted pentagonal planar geometry to one Mo(1), one Mo(11), one Mo(3), one Mo(4), and one Mo(7) atom. In the seventh S site, S(7) is bonded in a 4-coordinate geometry to one Mo(10), one Mo(2), one Mo(6), and one Mo(8) atom. In the eighth S site, S(8) is bonded in a distorted pentagonal planar geometry to one Mo(1), one Mo(11), one Mo(3), one Mo(7), and one Mo(9) atom. In the ninth S site, S(9) is bonded in a 4-coordinate geometry to one Mo(12), one Mo(4), one Mo(6), and one Mo(8) atom. In the tenth S site, S(10) is bonded in a distorted pentagonal planar geometry to one Mo(13), one Mo(14), one Mo(5), one Mo(7), and one Mo(9) atom. In the eleventh S site, S(11) is bonded in a distorted rectangular see-saw-like geometry to one Mo(11), one Mo(12), one Mo(4), and one Mo(8) atom. In the twelfth S site, S(12) is bonded in a 4-coordinate geometry to one Mo(10), one Mo(13), one Mo(5), and one Mo(9) atom. In the thirteenth S site, S(13) is bonded in a 4-coordinate geometry to one Mo(10), one Mo(12), one Mo(14), and one Mo(6) atom. In the fourteenth S site, S(14) is bonded in a 4-coordinate geometry to one Mo(1), one Mo(11), one Mo(13), and one Mo(7) atom. In the fifteenth S site, S(15) is bonded in a distorted rectangular see-saw-like geometry to one Mo(10), one Mo(12), one Mo(2), and one Mo(8) atom. In the sixteenth S site, S(16) is bonded in a distorted rectangular see-saw-like geometry to one Mo(11), one Mo(13), one Mo(3), and one Mo(9) atom. is represented by the CIF card [CIF]
data_Mo7S8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.443
_cell_length_b   6.514
_cell_length_c   13.081
_cell_angle_alpha   94.326
_cell_angle_beta   94.497
_cell_angle_gamma   96.563
_symmetry_Int_Tables_number   1
_cell_volume   541.741
_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
  Mo  Mo0  1  0.177  0.895  0.010  1.0
  Mo  Mo1  1  0.209  0.419  0.272  1.0
  Mo  Mo2  1  0.218  0.382  0.771  1.0
  Mo  Mo3  1  0.404  0.564  0.106  1.0
  Mo  Mo4  1  0.403  0.542  0.607  1.0
  Mo  Mo5  1  0.448  0.798  0.293  1.0
  Mo  Mo6  1  0.477  0.774  0.801  1.0
  Mo  Mo7  1  0.533  0.235  0.203  1.0
  Mo  Mo8  1  0.540  0.210  0.702  1.0
  Mo  Mo9  1  0.588  0.470  0.390  1.0
  Mo  Mo10  1  0.602  0.444  0.891  1.0
  Mo  Mo11  1  0.775  0.611  0.225  1.0
  Mo  Mo12  1  0.787  0.581  0.727  1.0
  Mo  Mo13  1  0.019  0.815  0.546  1.0
  S  S14  1  0.129  0.750  0.176  1.0
  S  S15  1  0.151  0.717  0.703  1.0
  S  S16  1  0.189  0.232  0.103  1.0
  S  S17  1  0.193  0.172  0.603  1.0
  S  S18  1  0.257  0.649  0.433  1.0
  S  S19  1  0.276  0.596  0.926  1.0
  S  S20  1  0.357  0.148  0.361  1.0
  S  S21  1  0.368  0.117  0.871  1.0
  S  S22  1  0.633  0.889  0.138  1.0
  S  S23  1  0.640  0.862  0.634  1.0
  S  S24  1  0.716  0.385  0.068  1.0
  S  S25  1  0.709  0.373  0.565  1.0
  S  S26  1  0.793  0.818  0.389  1.0
  S  S27  1  0.832  0.779  0.901  1.0
  S  S28  1  0.853  0.300  0.313  1.0
  S  S29  1  0.861  0.264  0.811  1.0
[/CIF]
.