The structure described by MoCo2S4 crystallizes in the tetragonal I-4 space group. Mo(1) is bonded to four equivalent S(1) atoms to form MoS4 tetrahedra that share corners with four equivalent Co(1)S4 tetrahedra and corners with four equivalent Co(2)S4 tetrahedra. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to four equivalent S(1) atoms to form CoS4 tetrahedra that share corners with four equivalent Mo(1)S4 tetrahedra and corners with four equivalent Co(2)S4 tetrahedra. In the second Co site, Co(2) is bonded to four equivalent S(1) atoms to form CoS4 tetrahedra that share corners with four equivalent Mo(1)S4 tetrahedra and corners with four equivalent Co(1)S4 tetrahedra. S(1) is bonded in a trigonal non-coplanar geometry to one Mo(1), one Co(1), and one Co(2) atom. is represented by the CIF file [CIF]
data_Co2MoS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.270
_cell_length_b   6.270
_cell_length_c   6.270
_cell_angle_alpha   132.535
_cell_angle_beta   132.535
_cell_angle_gamma   69.385
_symmetry_Int_Tables_number   1
_cell_volume   131.299
_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
  Co  Co0  1  0.250  0.750  0.500  1.0
  Co  Co1  1  0.000  0.000  0.000  1.0
  Mo  Mo2  1  0.750  0.250  0.500  1.0
  S  S3  1  0.888  0.376  0.018  1.0
  S  S4  1  0.624  0.642  0.512  1.0
  S  S5  1  0.130  0.112  0.488  1.0
  S  S6  1  0.358  0.870  0.982  1.0
[/CIF]
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The structure described by MoCo2S4 crystallizes in the tetragonal I-4 space group. Mo(1) is bonded to four equivalent S(1) atoms to form MoS4 tetrahedra that share corners with four equivalent Co(1)S4 tetrahedra and corners with four equivalent Co(2)S4 tetrahedra. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to four equivalent S(1) atoms to form CoS4 tetrahedra that share corners with four equivalent Mo(1)S4 tetrahedra and corners with four equivalent Co(2)S4 tetrahedra. In the second Co site, Co(2) is bonded to four equivalent S(1) atoms to form CoS4 tetrahedra that share corners with four equivalent Mo(1)S4 tetrahedra and corners with four equivalent Co(1)S4 tetrahedra. S(1) is bonded in a trigonal non-coplanar geometry to one Mo(1), one Co(1), and one Co(2) atom. is represented by the CIF file [CIF]
data_Co2MoS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.270
_cell_length_b   6.270
_cell_length_c   6.270
_cell_angle_alpha   132.535
_cell_angle_beta   132.535
_cell_angle_gamma   69.385
_symmetry_Int_Tables_number   1
_cell_volume   131.299
_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
  Co  Co0  1  0.250  0.750  0.500  1.0
  Co  Co1  1  0.000  0.000  0.000  1.0
  Mo  Mo2  1  0.750  0.250  0.500  1.0
  S  S3  1  0.888  0.376  0.018  1.0
  S  S4  1  0.624  0.642  0.512  1.0
  S  S5  1  0.130  0.112  0.488  1.0
  S  S6  1  0.358  0.870  0.982  1.0
[/CIF]
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