The material structure described by In(Mo3Se4)2 crystallizes in the trigonal R-3 space group. Mo(1) is bonded to one Se(2) and four equivalent Se(1) atoms to form a mixture of distorted corner and edge-sharing MoSe5 square pyramids. In(1) is bonded in a body-centered cubic geometry to two equivalent Se(2) and six equivalent Se(1) atoms. There are two inequivalent Se sites. In the first Se site, Se(2) is bonded in a 4-coordinate geometry to three equivalent Mo(1) and one In(1) atom. In the second Se site, Se(1) is bonded in a 5-coordinate geometry to four equivalent Mo(1) and one In(1) atom. is represented by the CIF file [CIF]
data_In(Mo3Se4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.908
_cell_length_b   6.908
_cell_length_c   6.908
_cell_angle_alpha   89.052
_cell_angle_beta   89.052
_cell_angle_gamma   89.052
_symmetry_Int_Tables_number   1
_cell_volume   329.537
_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
  In  In0  1  0.000  0.000  0.000  1.0
  Mo  Mo1  1  0.561  0.240  0.421  1.0
  Mo  Mo2  1  0.240  0.421  0.561  1.0
  Mo  Mo3  1  0.421  0.561  0.240  1.0
  Mo  Mo4  1  0.439  0.760  0.579  1.0
  Mo  Mo5  1  0.760  0.579  0.439  1.0
  Mo  Mo6  1  0.579  0.439  0.760  1.0
  Se  Se7  1  0.385  0.121  0.743  1.0
  Se  Se8  1  0.121  0.743  0.385  1.0
  Se  Se9  1  0.743  0.385  0.121  1.0
  Se  Se10  1  0.615  0.879  0.257  1.0
  Se  Se11  1  0.879  0.257  0.615  1.0
  Se  Se12  1  0.257  0.615  0.879  1.0
  Se  Se13  1  0.244  0.244  0.244  1.0
  Se  Se14  1  0.756  0.756  0.756  1.0
[/CIF]
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The material structure described by In(Mo3Se4)2 crystallizes in the trigonal R-3 space group. Mo(1) is bonded to one Se(2) and four equivalent Se(1) atoms to form a mixture of distorted corner and edge-sharing MoSe5 square pyramids. In(1) is bonded in a body-centered cubic geometry to two equivalent Se(2) and six equivalent Se(1) atoms. There are two inequivalent Se sites. In the first Se site, Se(2) is bonded in a 4-coordinate geometry to three equivalent Mo(1) and one In(1) atom. In the second Se site, Se(1) is bonded in a 5-coordinate geometry to four equivalent Mo(1) and one In(1) atom. is represented by the CIF file [CIF]
data_In(Mo3Se4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.908
_cell_length_b   6.908
_cell_length_c   6.908
_cell_angle_alpha   89.052
_cell_angle_beta   89.052
_cell_angle_gamma   89.052
_symmetry_Int_Tables_number   1
_cell_volume   329.537
_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
  In  In0  1  0.000  0.000  0.000  1.0
  Mo  Mo1  1  0.561  0.240  0.421  1.0
  Mo  Mo2  1  0.240  0.421  0.561  1.0
  Mo  Mo3  1  0.421  0.561  0.240  1.0
  Mo  Mo4  1  0.439  0.760  0.579  1.0
  Mo  Mo5  1  0.760  0.579  0.439  1.0
  Mo  Mo6  1  0.579  0.439  0.760  1.0
  Se  Se7  1  0.385  0.121  0.743  1.0
  Se  Se8  1  0.121  0.743  0.385  1.0
  Se  Se9  1  0.743  0.385  0.121  1.0
  Se  Se10  1  0.615  0.879  0.257  1.0
  Se  Se11  1  0.879  0.257  0.615  1.0
  Se  Se12  1  0.257  0.615  0.879  1.0
  Se  Se13  1  0.244  0.244  0.244  1.0
  Se  Se14  1  0.756  0.756  0.756  1.0
[/CIF]
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