The material described by LiMo6(SeS3)2 crystallizes in the trigonal R-3 space group. Li(1) is bonded in a linear geometry to two equivalent Se(1) atoms. Mo(1) is bonded to one Se(1) and four equivalent S(1) atoms to form a mixture of distorted corner and edge-sharing MoSeS4 square pyramids. Se(1) is bonded in a 4-coordinate geometry to one Li(1) and three equivalent Mo(1) atoms. S(1) is bonded in a 4-coordinate geometry to four equivalent Mo(1) atoms. is represented by the CIF card [CIF]
data_LiMo6(SeS3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.562
_cell_length_b   6.562
_cell_length_c   6.562
_cell_angle_alpha   90.959
_cell_angle_beta   90.959
_cell_angle_gamma   90.959
_symmetry_Int_Tables_number   1
_cell_volume   282.453
_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
  Li  Li0  1  0.000  0.000  0.000  1.0
  Mo  Mo1  1  0.783  0.589  0.444  1.0
  Mo  Mo2  1  0.444  0.783  0.589  1.0
  Mo  Mo3  1  0.589  0.444  0.783  1.0
  Mo  Mo4  1  0.217  0.411  0.556  1.0
  Mo  Mo5  1  0.556  0.217  0.411  1.0
  Mo  Mo6  1  0.411  0.556  0.217  1.0
  Se  Se7  1  0.783  0.783  0.783  1.0
  Se  Se8  1  0.217  0.217  0.217  1.0
  S  S9  1  0.269  0.616  0.868  1.0
  S  S10  1  0.868  0.269  0.616  1.0
  S  S11  1  0.616  0.868  0.269  1.0
  S  S12  1  0.731  0.384  0.132  1.0
  S  S13  1  0.132  0.731  0.384  1.0
  S  S14  1  0.384  0.132  0.731  1.0
[/CIF]
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The material described by LiMo6(SeS3)2 crystallizes in the trigonal R-3 space group. Li(1) is bonded in a linear geometry to two equivalent Se(1) atoms. Mo(1) is bonded to one Se(1) and four equivalent S(1) atoms to form a mixture of distorted corner and edge-sharing MoSeS4 square pyramids. Se(1) is bonded in a 4-coordinate geometry to one Li(1) and three equivalent Mo(1) atoms. S(1) is bonded in a 4-coordinate geometry to four equivalent Mo(1) atoms. is represented by the CIF card [CIF]
data_LiMo6(SeS3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.562
_cell_length_b   6.562
_cell_length_c   6.562
_cell_angle_alpha   90.959
_cell_angle_beta   90.959
_cell_angle_gamma   90.959
_symmetry_Int_Tables_number   1
_cell_volume   282.453
_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
  Li  Li0  1  0.000  0.000  0.000  1.0
  Mo  Mo1  1  0.783  0.589  0.444  1.0
  Mo  Mo2  1  0.444  0.783  0.589  1.0
  Mo  Mo3  1  0.589  0.444  0.783  1.0
  Mo  Mo4  1  0.217  0.411  0.556  1.0
  Mo  Mo5  1  0.556  0.217  0.411  1.0
  Mo  Mo6  1  0.411  0.556  0.217  1.0
  Se  Se7  1  0.783  0.783  0.783  1.0
  Se  Se8  1  0.217  0.217  0.217  1.0
  S  S9  1  0.269  0.616  0.868  1.0
  S  S10  1  0.868  0.269  0.616  1.0
  S  S11  1  0.616  0.868  0.269  1.0
  S  S12  1  0.731  0.384  0.132  1.0
  S  S13  1  0.132  0.731  0.384  1.0
  S  S14  1  0.384  0.132  0.731  1.0
[/CIF]
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