The compound described by Fe(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. Fe(1) is bonded in a distorted 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(1) is bonded in a 5-coordinate geometry to four equivalent Mo(1) and one Fe(1) atom. In the second Se site, Se(2) is bonded in a 4-coordinate geometry to three equivalent Mo(1) and one Fe(1) atom. is represented by the CIF card [CIF]
data_Fe(Mo3Se4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.736
_cell_length_b   6.736
_cell_length_c   6.736
_cell_angle_alpha   92.444
_cell_angle_beta   92.444
_cell_angle_gamma   92.444
_symmetry_Int_Tables_number   1
_cell_volume   304.729
_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
  Fe  Fe0  1  0.000  0.000  0.000  1.0
  Mo  Mo1  1  0.227  0.547  0.420  1.0
  Mo  Mo2  1  0.773  0.453  0.580  1.0
  Mo  Mo3  1  0.420  0.227  0.547  1.0
  Mo  Mo4  1  0.580  0.773  0.453  1.0
  Mo  Mo5  1  0.547  0.420  0.227  1.0
  Mo  Mo6  1  0.453  0.580  0.773  1.0
  Se  Se7  1  0.127  0.364  0.748  1.0
  Se  Se8  1  0.873  0.636  0.252  1.0
  Se  Se9  1  0.216  0.216  0.216  1.0
  Se  Se10  1  0.784  0.784  0.784  1.0
  Se  Se11  1  0.364  0.748  0.127  1.0
  Se  Se12  1  0.636  0.252  0.873  1.0
  Se  Se13  1  0.748  0.127  0.364  1.0
  Se  Se14  1  0.252  0.873  0.636  1.0
[/CIF]
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The compound described by Fe(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. Fe(1) is bonded in a distorted 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(1) is bonded in a 5-coordinate geometry to four equivalent Mo(1) and one Fe(1) atom. In the second Se site, Se(2) is bonded in a 4-coordinate geometry to three equivalent Mo(1) and one Fe(1) atom. is represented by the CIF card [CIF]
data_Fe(Mo3Se4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.736
_cell_length_b   6.736
_cell_length_c   6.736
_cell_angle_alpha   92.444
_cell_angle_beta   92.444
_cell_angle_gamma   92.444
_symmetry_Int_Tables_number   1
_cell_volume   304.729
_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
  Fe  Fe0  1  0.000  0.000  0.000  1.0
  Mo  Mo1  1  0.227  0.547  0.420  1.0
  Mo  Mo2  1  0.773  0.453  0.580  1.0
  Mo  Mo3  1  0.420  0.227  0.547  1.0
  Mo  Mo4  1  0.580  0.773  0.453  1.0
  Mo  Mo5  1  0.547  0.420  0.227  1.0
  Mo  Mo6  1  0.453  0.580  0.773  1.0
  Se  Se7  1  0.127  0.364  0.748  1.0
  Se  Se8  1  0.873  0.636  0.252  1.0
  Se  Se9  1  0.216  0.216  0.216  1.0
  Se  Se10  1  0.784  0.784  0.784  1.0
  Se  Se11  1  0.364  0.748  0.127  1.0
  Se  Se12  1  0.636  0.252  0.873  1.0
  Se  Se13  1  0.748  0.127  0.364  1.0
  Se  Se14  1  0.252  0.873  0.636  1.0
[/CIF]
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