The crystal structure described by BaMo6S8 crystallizes in the trigonal R-3 space group. Ba(1) is bonded in a body-centered cubic geometry to two equivalent S(1) and six equivalent S(2) atoms. Mo(1) is bonded to one S(1) and four equivalent S(2) atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 4-coordinate geometry to one Ba(1) and three equivalent Mo(1) atoms. In the second S site, S(2) is bonded to one Ba(1) and four equivalent Mo(1) atoms to form a mixture of distorted corner and edge-sharing SBaMo4 trigonal bipyramids. is represented by the CIF card [CIF]
data_Ba(Mo3S4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.717
_cell_length_b   6.717
_cell_length_c   6.717
_cell_angle_alpha   88.760
_cell_angle_beta   88.760
_cell_angle_gamma   88.760
_symmetry_Int_Tables_number   1
_cell_volume   302.829
_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
  Ba  Ba0  1  0.000  0.000  0.000  1.0
  Mo  Mo1  1  0.435  0.761  0.582  1.0
  Mo  Mo2  1  0.761  0.582  0.435  1.0
  Mo  Mo3  1  0.582  0.435  0.761  1.0
  Mo  Mo4  1  0.565  0.239  0.418  1.0
  Mo  Mo5  1  0.239  0.418  0.565  1.0
  Mo  Mo6  1  0.418  0.565  0.239  1.0
  S  S7  1  0.746  0.746  0.746  1.0
  S  S8  1  0.254  0.254  0.254  1.0
  S  S9  1  0.609  0.877  0.270  1.0
  S  S10  1  0.877  0.270  0.609  1.0
  S  S11  1  0.270  0.609  0.877  1.0
  S  S12  1  0.391  0.123  0.730  1.0
  S  S13  1  0.123  0.730  0.391  1.0
  S  S14  1  0.730  0.391  0.123  1.0
[/CIF]
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The crystal structure described by BaMo6S8 crystallizes in the trigonal R-3 space group. Ba(1) is bonded in a body-centered cubic geometry to two equivalent S(1) and six equivalent S(2) atoms. Mo(1) is bonded to one S(1) and four equivalent S(2) atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 4-coordinate geometry to one Ba(1) and three equivalent Mo(1) atoms. In the second S site, S(2) is bonded to one Ba(1) and four equivalent Mo(1) atoms to form a mixture of distorted corner and edge-sharing SBaMo4 trigonal bipyramids. is represented by the CIF card [CIF]
data_Ba(Mo3S4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.717
_cell_length_b   6.717
_cell_length_c   6.717
_cell_angle_alpha   88.760
_cell_angle_beta   88.760
_cell_angle_gamma   88.760
_symmetry_Int_Tables_number   1
_cell_volume   302.829
_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
  Ba  Ba0  1  0.000  0.000  0.000  1.0
  Mo  Mo1  1  0.435  0.761  0.582  1.0
  Mo  Mo2  1  0.761  0.582  0.435  1.0
  Mo  Mo3  1  0.582  0.435  0.761  1.0
  Mo  Mo4  1  0.565  0.239  0.418  1.0
  Mo  Mo5  1  0.239  0.418  0.565  1.0
  Mo  Mo6  1  0.418  0.565  0.239  1.0
  S  S7  1  0.746  0.746  0.746  1.0
  S  S8  1  0.254  0.254  0.254  1.0
  S  S9  1  0.609  0.877  0.270  1.0
  S  S10  1  0.877  0.270  0.609  1.0
  S  S11  1  0.270  0.609  0.877  1.0
  S  S12  1  0.391  0.123  0.730  1.0
  S  S13  1  0.123  0.730  0.391  1.0
  S  S14  1  0.730  0.391  0.123  1.0
[/CIF]
.