The material structure described by (Nb3Se4)4Zn crystallizes in the triclinic P-1 space group. The structure consists of one 7440-66-6 atom inside a Nb3Se4 framework. In the Nb3Se4 framework, there are six inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 6-coordinate geometry to one Se(2), one Se(5), one Se(7), one Se(8), and two equivalent Se(6) atoms. In the second Nb site, Nb(2) is bonded in a 6-coordinate geometry to one Se(1), one Se(6), one Se(7), one Se(8), and two equivalent Se(5) atoms. In the third Nb site, Nb(3) is bonded in a 6-coordinate geometry to one Se(1), one Se(4), one Se(7), one Se(8), and two equivalent Se(2) atoms. In the fourth Nb site, Nb(4) is bonded in a 6-coordinate geometry to one Se(2), one Se(3), one Se(7), one Se(8), and two equivalent Se(1) atoms. In the fifth Nb site, Nb(5) is bonded in a 6-coordinate geometry to one Se(3), one Se(6), one Se(7), one Se(8), and two equivalent Se(4) atoms. In the sixth Nb site, Nb(6) is bonded in a 6-coordinate geometry to one Se(4), one Se(5), one Se(7), one Se(8), and two equivalent Se(3) atoms. There are eight inequivalent Se sites. In the first Se site, Se(1) is bonded in a 4-coordinate geometry to one Nb(2), one Nb(3), and two equivalent Nb(4) atoms. In the second Se site, Se(2) is bonded in a 4-coordinate geometry to one Nb(1), one Nb(4), and two equivalent Nb(3) atoms. In the third Se site, Se(3) is bonded in a 4-coordinate geometry to one Nb(4), one Nb(5), and two equivalent Nb(6) atoms. In the fourth Se site, Se(4) is bonded in a 4-coordinate geometry to one Nb(3), one Nb(6), and two equivalent Nb(5) atoms. In the fifth Se site, Se(5) is bonded in a 4-coordinate geometry to one Nb(1), one Nb(6), and two equivalent Nb(2) atoms. In the sixth Se site, Se(6) is bonded in a 4-coordinate geometry to one Nb(2), one Nb(5), and two equivalent Nb(1) atoms. In the seventh Se site, Se(7) is bonded to one Nb(1), one Nb(2), one Nb(3), one Nb(4), one Nb(5), and one Nb(6) atom to form distorted face-sharing SeNb6 pentagonal pyramids. In the eighth Se site, Se(8) is bonded to one Nb(1), one Nb(2), one Nb(3), one Nb(4), one Nb(5), and one Nb(6) atom to form distorted face-sharing SeNb6 pentagonal pyramids. is represented by the CIF card [CIF]
data_Nb12ZnSe16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.972
_cell_length_b   10.132
_cell_length_c   10.746
_cell_angle_alpha   118.041
_cell_angle_beta   108.906
_cell_angle_gamma   90.044
_symmetry_Int_Tables_number   1
_cell_volume   623.104
_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
  Nb  Nb0  1  0.679  0.619  0.108  1.0
  Nb  Nb1  1  0.180  0.620  0.109  1.0
  Nb  Nb2  1  0.880  0.891  0.511  1.0
  Nb  Nb3  1  0.382  0.892  0.512  1.0
  Nb  Nb4  1  0.816  0.488  0.380  1.0
  Nb  Nb5  1  0.315  0.489  0.381  1.0
  Nb  Nb6  1  0.820  0.380  0.891  1.0
  Nb  Nb7  1  0.321  0.381  0.892  1.0
  Nb  Nb8  1  0.618  0.108  0.488  1.0
  Nb  Nb9  1  0.120  0.109  0.489  1.0
  Nb  Nb10  1  0.685  0.511  0.619  1.0
  Nb  Nb11  1  0.184  0.512  0.620  1.0
  Zn  Zn12  1  0.000  0.000  0.000  1.0
  Se  Se13  1  0.265  0.940  0.280  1.0
  Se  Se14  1  0.766  0.940  0.281  1.0
  Se  Se15  1  0.455  0.719  0.659  1.0
  Se  Se16  1  0.954  0.720  0.660  1.0
  Se  Se17  1  0.155  0.340  0.060  1.0
  Se  Se18  1  0.656  0.341  0.060  1.0
  Se  Se19  1  0.234  0.060  0.719  1.0
  Se  Se20  1  0.735  0.060  0.720  1.0
  Se  Se21  1  0.046  0.280  0.340  1.0
  Se  Se22  1  0.545  0.281  0.341  1.0
  Se  Se23  1  0.344  0.659  0.940  1.0
  Se  Se24  1  0.845  0.660  0.940  1.0
  Se  Se25  1  0.458  0.333  0.666  1.0
  Se  Se26  1  0.959  0.333  0.667  1.0
  Se  Se27  1  0.041  0.667  0.333  1.0
  Se  Se28  1  0.542  0.667  0.334  1.0
[/CIF]
.
The material structure described by (Nb3Se4)4Zn crystallizes in the triclinic P-1 space group. The structure consists of one 7440-66-6 atom inside a Nb3Se4 framework. In the Nb3Se4 framework, there are six inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 6-coordinate geometry to one Se(2), one Se(5), one Se(7), one Se(8), and two equivalent Se(6) atoms. In the second Nb site, Nb(2) is bonded in a 6-coordinate geometry to one Se(1), one Se(6), one Se(7), one Se(8), and two equivalent Se(5) atoms. In the third Nb site, Nb(3) is bonded in a 6-coordinate geometry to one Se(1), one Se(4), one Se(7), one Se(8), and two equivalent Se(2) atoms. In the fourth Nb site, Nb(4) is bonded in a 6-coordinate geometry to one Se(2), one Se(3), one Se(7), one Se(8), and two equivalent Se(1) atoms. In the fifth Nb site, Nb(5) is bonded in a 6-coordinate geometry to one Se(3), one Se(6), one Se(7), one Se(8), and two equivalent Se(4) atoms. In the sixth Nb site, Nb(6) is bonded in a 6-coordinate geometry to one Se(4), one Se(5), one Se(7), one Se(8), and two equivalent Se(3) atoms. There are eight inequivalent Se sites. In the first Se site, Se(1) is bonded in a 4-coordinate geometry to one Nb(2), one Nb(3), and two equivalent Nb(4) atoms. In the second Se site, Se(2) is bonded in a 4-coordinate geometry to one Nb(1), one Nb(4), and two equivalent Nb(3) atoms. In the third Se site, Se(3) is bonded in a 4-coordinate geometry to one Nb(4), one Nb(5), and two equivalent Nb(6) atoms. In the fourth Se site, Se(4) is bonded in a 4-coordinate geometry to one Nb(3), one Nb(6), and two equivalent Nb(5) atoms. In the fifth Se site, Se(5) is bonded in a 4-coordinate geometry to one Nb(1), one Nb(6), and two equivalent Nb(2) atoms. In the sixth Se site, Se(6) is bonded in a 4-coordinate geometry to one Nb(2), one Nb(5), and two equivalent Nb(1) atoms. In the seventh Se site, Se(7) is bonded to one Nb(1), one Nb(2), one Nb(3), one Nb(4), one Nb(5), and one Nb(6) atom to form distorted face-sharing SeNb6 pentagonal pyramids. In the eighth Se site, Se(8) is bonded to one Nb(1), one Nb(2), one Nb(3), one Nb(4), one Nb(5), and one Nb(6) atom to form distorted face-sharing SeNb6 pentagonal pyramids. is represented by the CIF card [CIF]
data_Nb12ZnSe16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.972
_cell_length_b   10.132
_cell_length_c   10.746
_cell_angle_alpha   118.041
_cell_angle_beta   108.906
_cell_angle_gamma   90.044
_symmetry_Int_Tables_number   1
_cell_volume   623.104
_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
  Nb  Nb0  1  0.679  0.619  0.108  1.0
  Nb  Nb1  1  0.180  0.620  0.109  1.0
  Nb  Nb2  1  0.880  0.891  0.511  1.0
  Nb  Nb3  1  0.382  0.892  0.512  1.0
  Nb  Nb4  1  0.816  0.488  0.380  1.0
  Nb  Nb5  1  0.315  0.489  0.381  1.0
  Nb  Nb6  1  0.820  0.380  0.891  1.0
  Nb  Nb7  1  0.321  0.381  0.892  1.0
  Nb  Nb8  1  0.618  0.108  0.488  1.0
  Nb  Nb9  1  0.120  0.109  0.489  1.0
  Nb  Nb10  1  0.685  0.511  0.619  1.0
  Nb  Nb11  1  0.184  0.512  0.620  1.0
  Zn  Zn12  1  0.000  0.000  0.000  1.0
  Se  Se13  1  0.265  0.940  0.280  1.0
  Se  Se14  1  0.766  0.940  0.281  1.0
  Se  Se15  1  0.455  0.719  0.659  1.0
  Se  Se16  1  0.954  0.720  0.660  1.0
  Se  Se17  1  0.155  0.340  0.060  1.0
  Se  Se18  1  0.656  0.341  0.060  1.0
  Se  Se19  1  0.234  0.060  0.719  1.0
  Se  Se20  1  0.735  0.060  0.720  1.0
  Se  Se21  1  0.046  0.280  0.340  1.0
  Se  Se22  1  0.545  0.281  0.341  1.0
  Se  Se23  1  0.344  0.659  0.940  1.0
  Se  Se24  1  0.845  0.660  0.940  1.0
  Se  Se25  1  0.458  0.333  0.666  1.0
  Se  Se26  1  0.959  0.333  0.667  1.0
  Se  Se27  1  0.041  0.667  0.333  1.0
  Se  Se28  1  0.542  0.667  0.334  1.0
[/CIF]
.