The structure described by Mn(NbSe2)4 crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to six equivalent Se(2) atoms to form distorted NbSe6 pentagonal pyramids that share edges with six equivalent Nb(2)Se6 pentagonal pyramids and faces with two equivalent Mn(1)Se6 octahedra. In the second Nb site, Nb(2) is bonded to two equivalent Se(1) and four equivalent Se(2) atoms to form distorted NbSe6 pentagonal pyramids that share corners with four equivalent Mn(1)Se6 octahedra, edges with two equivalent Nb(1)Se6 pentagonal pyramids, and edges with four equivalent Nb(2)Se6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 49°. Mn(1) is bonded to six equivalent Se(2) atoms to form MnSe6 octahedra that share corners with twelve equivalent Nb(2)Se6 pentagonal pyramids and faces with two equivalent Nb(1)Se6 pentagonal pyramids. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a 3-coordinate geometry to three equivalent Nb(2) atoms. In the second Se site, Se(2) is bonded in a rectangular see-saw-like geometry to one Nb(1), two equivalent Nb(2), and one Mn(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mn(NbSe2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.020
_cell_length_b   7.020
_cell_length_c   13.092
_cell_angle_alpha   89.999
_cell_angle_beta   90.001
_cell_angle_gamma   119.999
_symmetry_Int_Tables_number   1
_cell_volume   558.798
_cell_formula_units_Z   2
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
  Mn  Mn0  1  0.000  1.000  0.500  1.0
  Mn  Mn1  1  0.000  1.000  0.000  1.0
  Nb  Nb2  1  1.000  0.000  0.250  1.0
  Nb  Nb3  1  0.000  1.000  0.750  1.0
  Nb  Nb4  1  0.509  0.019  0.250  1.0
  Nb  Nb5  1  0.981  0.491  0.250  1.0
  Nb  Nb6  1  0.509  0.491  0.250  1.0
  Nb  Nb7  1  0.491  0.981  0.750  1.0
  Nb  Nb8  1  0.019  0.509  0.750  1.0
  Nb  Nb9  1  0.491  0.509  0.750  1.0
  Se  Se10  1  0.333  0.667  0.883  1.0
  Se  Se11  1  0.667  0.333  0.117  1.0
  Se  Se12  1  0.667  0.333  0.383  1.0
  Se  Se13  1  0.333  0.667  0.617  1.0
  Se  Se14  1  0.169  0.831  0.375  1.0
  Se  Se15  1  0.169  0.338  0.375  1.0
  Se  Se16  1  0.662  0.831  0.375  1.0
  Se  Se17  1  0.831  0.169  0.625  1.0
  Se  Se18  1  0.831  0.662  0.625  1.0
  Se  Se19  1  0.338  0.169  0.625  1.0
  Se  Se20  1  0.831  0.169  0.875  1.0
  Se  Se21  1  0.831  0.662  0.875  1.0
  Se  Se22  1  0.338  0.169  0.875  1.0
  Se  Se23  1  0.169  0.831  0.125  1.0
  Se  Se24  1  0.169  0.338  0.125  1.0
  Se  Se25  1  0.662  0.831  0.125  1.0
[/CIF]
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The structure described by Mn(NbSe2)4 crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to six equivalent Se(2) atoms to form distorted NbSe6 pentagonal pyramids that share edges with six equivalent Nb(2)Se6 pentagonal pyramids and faces with two equivalent Mn(1)Se6 octahedra. In the second Nb site, Nb(2) is bonded to two equivalent Se(1) and four equivalent Se(2) atoms to form distorted NbSe6 pentagonal pyramids that share corners with four equivalent Mn(1)Se6 octahedra, edges with two equivalent Nb(1)Se6 pentagonal pyramids, and edges with four equivalent Nb(2)Se6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 49°. Mn(1) is bonded to six equivalent Se(2) atoms to form MnSe6 octahedra that share corners with twelve equivalent Nb(2)Se6 pentagonal pyramids and faces with two equivalent Nb(1)Se6 pentagonal pyramids. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a 3-coordinate geometry to three equivalent Nb(2) atoms. In the second Se site, Se(2) is bonded in a rectangular see-saw-like geometry to one Nb(1), two equivalent Nb(2), and one Mn(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mn(NbSe2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.020
_cell_length_b   7.020
_cell_length_c   13.092
_cell_angle_alpha   89.999
_cell_angle_beta   90.001
_cell_angle_gamma   119.999
_symmetry_Int_Tables_number   1
_cell_volume   558.798
_cell_formula_units_Z   2
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
  Mn  Mn0  1  0.000  1.000  0.500  1.0
  Mn  Mn1  1  0.000  1.000  0.000  1.0
  Nb  Nb2  1  1.000  0.000  0.250  1.0
  Nb  Nb3  1  0.000  1.000  0.750  1.0
  Nb  Nb4  1  0.509  0.019  0.250  1.0
  Nb  Nb5  1  0.981  0.491  0.250  1.0
  Nb  Nb6  1  0.509  0.491  0.250  1.0
  Nb  Nb7  1  0.491  0.981  0.750  1.0
  Nb  Nb8  1  0.019  0.509  0.750  1.0
  Nb  Nb9  1  0.491  0.509  0.750  1.0
  Se  Se10  1  0.333  0.667  0.883  1.0
  Se  Se11  1  0.667  0.333  0.117  1.0
  Se  Se12  1  0.667  0.333  0.383  1.0
  Se  Se13  1  0.333  0.667  0.617  1.0
  Se  Se14  1  0.169  0.831  0.375  1.0
  Se  Se15  1  0.169  0.338  0.375  1.0
  Se  Se16  1  0.662  0.831  0.375  1.0
  Se  Se17  1  0.831  0.169  0.625  1.0
  Se  Se18  1  0.831  0.662  0.625  1.0
  Se  Se19  1  0.338  0.169  0.625  1.0
  Se  Se20  1  0.831  0.169  0.875  1.0
  Se  Se21  1  0.831  0.662  0.875  1.0
  Se  Se22  1  0.338  0.169  0.875  1.0
  Se  Se23  1  0.169  0.831  0.125  1.0
  Se  Se24  1  0.169  0.338  0.125  1.0
  Se  Se25  1  0.662  0.831  0.125  1.0
[/CIF]
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