The structure described by CaMo6S8 crystallizes in the triclinic P-1 space group. Ca(1) is bonded in a distorted octahedral geometry to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms. There are three inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 5-coordinate geometry to one S(1), two equivalent S(3), and two equivalent S(4) atoms. In the second Mo site, Mo(2) is bonded in a 5-coordinate geometry to one S(4), two equivalent S(1), and two equivalent S(2) atoms. In the third Mo site, Mo(3) is bonded in a 4-coordinate geometry to one S(2), one S(3), and two equivalent S(4) atoms. There are four inequivalent S sites. In the first S site, S(1) is bonded in a 4-coordinate geometry to one Ca(1), one Mo(1), and two equivalent Mo(2) atoms. In the second S site, S(2) is bonded in a 4-coordinate geometry to one Ca(1), one Mo(3), and two equivalent Mo(2) atoms. In the third S site, S(3) is bonded in a 4-coordinate geometry to one Ca(1), one Mo(3), and two equivalent Mo(1) atoms. In the fourth S site, S(4) is bonded in a 5-coordinate geometry to one Mo(2), two equivalent Mo(1), and two equivalent Mo(3) atoms. is represented by the CIF file [CIF]
data_Ca(Mo3S4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.898
_cell_length_b   6.276
_cell_length_c   12.841
_cell_angle_alpha   37.982
_cell_angle_beta   150.902
_cell_angle_gamma   131.772
_symmetry_Int_Tables_number   1
_cell_volume   286.166
_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
  Ca  Ca0  1  0.000  0.000  0.000  1.0
  Mo  Mo1  1  0.211  0.075  0.799  1.0
  Mo  Mo2  1  0.336  0.600  0.250  1.0
  Mo  Mo3  1  0.357  0.375  0.985  1.0
  Mo  Mo4  1  0.789  0.925  0.201  1.0
  Mo  Mo5  1  0.664  0.400  0.750  1.0
  Mo  Mo6  1  0.643  0.625  0.015  1.0
  S  S7  1  0.003  0.386  0.149  1.0
  S  S8  1  0.468  0.954  0.363  1.0
  S  S9  1  0.031  0.631  0.376  1.0
  S  S10  1  0.997  0.614  0.851  1.0
  S  S11  1  0.532  0.046  0.637  1.0
  S  S12  1  0.969  0.369  0.624  1.0
  S  S13  1  0.401  0.018  0.797  1.0
  S  S14  1  0.599  0.982  0.203  1.0
[/CIF]
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The structure described by CaMo6S8 crystallizes in the triclinic P-1 space group. Ca(1) is bonded in a distorted octahedral geometry to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms. There are three inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 5-coordinate geometry to one S(1), two equivalent S(3), and two equivalent S(4) atoms. In the second Mo site, Mo(2) is bonded in a 5-coordinate geometry to one S(4), two equivalent S(1), and two equivalent S(2) atoms. In the third Mo site, Mo(3) is bonded in a 4-coordinate geometry to one S(2), one S(3), and two equivalent S(4) atoms. There are four inequivalent S sites. In the first S site, S(1) is bonded in a 4-coordinate geometry to one Ca(1), one Mo(1), and two equivalent Mo(2) atoms. In the second S site, S(2) is bonded in a 4-coordinate geometry to one Ca(1), one Mo(3), and two equivalent Mo(2) atoms. In the third S site, S(3) is bonded in a 4-coordinate geometry to one Ca(1), one Mo(3), and two equivalent Mo(1) atoms. In the fourth S site, S(4) is bonded in a 5-coordinate geometry to one Mo(2), two equivalent Mo(1), and two equivalent Mo(3) atoms. is represented by the CIF file [CIF]
data_Ca(Mo3S4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.898
_cell_length_b   6.276
_cell_length_c   12.841
_cell_angle_alpha   37.982
_cell_angle_beta   150.902
_cell_angle_gamma   131.772
_symmetry_Int_Tables_number   1
_cell_volume   286.166
_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
  Ca  Ca0  1  0.000  0.000  0.000  1.0
  Mo  Mo1  1  0.211  0.075  0.799  1.0
  Mo  Mo2  1  0.336  0.600  0.250  1.0
  Mo  Mo3  1  0.357  0.375  0.985  1.0
  Mo  Mo4  1  0.789  0.925  0.201  1.0
  Mo  Mo5  1  0.664  0.400  0.750  1.0
  Mo  Mo6  1  0.643  0.625  0.015  1.0
  S  S7  1  0.003  0.386  0.149  1.0
  S  S8  1  0.468  0.954  0.363  1.0
  S  S9  1  0.031  0.631  0.376  1.0
  S  S10  1  0.997  0.614  0.851  1.0
  S  S11  1  0.532  0.046  0.637  1.0
  S  S12  1  0.969  0.369  0.624  1.0
  S  S13  1  0.401  0.018  0.797  1.0
  S  S14  1  0.599  0.982  0.203  1.0
[/CIF]
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