The material structure described by Zr6FeSe2 crystallizes in the orthorhombic Pnnm space group. There are six inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 4-coordinate geometry to two equivalent Fe(1) and two equivalent Se(1) atoms. In the second Zr site, Zr(2) is bonded in a 3-coordinate geometry to two equivalent Fe(1) and one Se(2) atom. In the third Zr site, Zr(3) is bonded to two equivalent Fe(1), one Se(1), and two equivalent Se(2) atoms to form distorted edge-sharing ZrFe2Se3 trigonal bipyramids. In the fourth Zr site, Zr(4) is bonded in a 3-coordinate geometry to one Fe(1), one Se(1), and one Se(2) atom. In the fifth Zr site, Zr(5) is bonded in a 3-coordinate geometry to one Fe(1), one Se(1), and two equivalent Se(2) atoms. In the sixth Zr site, Zr(6) is bonded in a 4-coordinate geometry to one Fe(1), two equivalent Se(1), and two equivalent Se(2) atoms. Fe(1) is bonded in a 9-coordinate geometry to one Zr(4), one Zr(5), one Zr(6), two equivalent Zr(1), two equivalent Zr(2), and two equivalent Zr(3) atoms. There are two inequivalent Se sites. In the first Se site, Se(2) is bonded in a 8-coordinate geometry to one Zr(2), one Zr(4), two equivalent Zr(3), two equivalent Zr(5), and two equivalent Zr(6) atoms. In the second Se site, Se(1) is bonded in a 7-coordinate geometry to one Zr(3), one Zr(4), one Zr(5), two equivalent Zr(1), and two equivalent Zr(6) atoms. is represented by the CIF file [CIF]
data_Zr6FeSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.510
_cell_length_b   12.931
_cell_length_c   16.042
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   728.040
_cell_formula_units_Z   4
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
  Zr  Zr0  1  0.000  0.333  0.487  1.0
  Zr  Zr1  1  0.000  0.667  0.513  1.0
  Zr  Zr2  1  0.500  0.167  0.987  1.0
  Zr  Zr3  1  0.500  0.833  0.013  1.0
  Zr  Zr4  1  0.000  0.091  0.579  1.0
  Zr  Zr5  1  0.000  0.909  0.421  1.0
  Zr  Zr6  1  0.500  0.409  0.079  1.0
  Zr  Zr7  1  0.500  0.591  0.921  1.0
  Zr  Zr8  1  0.000  0.700  0.303  1.0
  Zr  Zr9  1  0.000  0.300  0.697  1.0
  Zr  Zr10  1  0.500  0.800  0.803  1.0
  Zr  Zr11  1  0.500  0.200  0.197  1.0
  Zr  Zr12  1  0.000  0.027  0.105  1.0
  Zr  Zr13  1  0.000  0.973  0.895  1.0
  Zr  Zr14  1  0.500  0.473  0.605  1.0
  Zr  Zr15  1  0.500  0.527  0.395  1.0
  Zr  Zr16  1  0.000  0.619  0.079  1.0
  Zr  Zr17  1  0.000  0.381  0.921  1.0
  Zr  Zr18  1  0.500  0.881  0.579  1.0
  Zr  Zr19  1  0.500  0.119  0.421  1.0
  Zr  Zr20  1  0.000  0.414  0.245  1.0
  Zr  Zr21  1  0.000  0.586  0.755  1.0
  Zr  Zr22  1  0.500  0.086  0.745  1.0
  Zr  Zr23  1  0.500  0.914  0.255  1.0
  Fe  Fe24  1  0.000  0.258  0.087  1.0
  Fe  Fe25  1  0.000  0.742  0.913  1.0
  Fe  Fe26  1  0.500  0.242  0.587  1.0
  Fe  Fe27  1  0.500  0.758  0.413  1.0
  Se  Se28  1  0.000  0.813  0.152  1.0
  Se  Se29  1  0.000  0.187  0.848  1.0
  Se  Se30  1  0.500  0.687  0.652  1.0
  Se  Se31  1  0.500  0.313  0.348  1.0
  Se  Se32  1  0.000  0.071  0.290  1.0
  Se  Se33  1  0.000  0.929  0.710  1.0
  Se  Se34  1  0.500  0.429  0.790  1.0
  Se  Se35  1  0.500  0.571  0.210  1.0
[/CIF]
.
The material structure described by Zr6FeSe2 crystallizes in the orthorhombic Pnnm space group. There are six inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 4-coordinate geometry to two equivalent Fe(1) and two equivalent Se(1) atoms. In the second Zr site, Zr(2) is bonded in a 3-coordinate geometry to two equivalent Fe(1) and one Se(2) atom. In the third Zr site, Zr(3) is bonded to two equivalent Fe(1), one Se(1), and two equivalent Se(2) atoms to form distorted edge-sharing ZrFe2Se3 trigonal bipyramids. In the fourth Zr site, Zr(4) is bonded in a 3-coordinate geometry to one Fe(1), one Se(1), and one Se(2) atom. In the fifth Zr site, Zr(5) is bonded in a 3-coordinate geometry to one Fe(1), one Se(1), and two equivalent Se(2) atoms. In the sixth Zr site, Zr(6) is bonded in a 4-coordinate geometry to one Fe(1), two equivalent Se(1), and two equivalent Se(2) atoms. Fe(1) is bonded in a 9-coordinate geometry to one Zr(4), one Zr(5), one Zr(6), two equivalent Zr(1), two equivalent Zr(2), and two equivalent Zr(3) atoms. There are two inequivalent Se sites. In the first Se site, Se(2) is bonded in a 8-coordinate geometry to one Zr(2), one Zr(4), two equivalent Zr(3), two equivalent Zr(5), and two equivalent Zr(6) atoms. In the second Se site, Se(1) is bonded in a 7-coordinate geometry to one Zr(3), one Zr(4), one Zr(5), two equivalent Zr(1), and two equivalent Zr(6) atoms. is represented by the CIF file [CIF]
data_Zr6FeSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.510
_cell_length_b   12.931
_cell_length_c   16.042
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   728.040
_cell_formula_units_Z   4
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
  Zr  Zr0  1  0.000  0.333  0.487  1.0
  Zr  Zr1  1  0.000  0.667  0.513  1.0
  Zr  Zr2  1  0.500  0.167  0.987  1.0
  Zr  Zr3  1  0.500  0.833  0.013  1.0
  Zr  Zr4  1  0.000  0.091  0.579  1.0
  Zr  Zr5  1  0.000  0.909  0.421  1.0
  Zr  Zr6  1  0.500  0.409  0.079  1.0
  Zr  Zr7  1  0.500  0.591  0.921  1.0
  Zr  Zr8  1  0.000  0.700  0.303  1.0
  Zr  Zr9  1  0.000  0.300  0.697  1.0
  Zr  Zr10  1  0.500  0.800  0.803  1.0
  Zr  Zr11  1  0.500  0.200  0.197  1.0
  Zr  Zr12  1  0.000  0.027  0.105  1.0
  Zr  Zr13  1  0.000  0.973  0.895  1.0
  Zr  Zr14  1  0.500  0.473  0.605  1.0
  Zr  Zr15  1  0.500  0.527  0.395  1.0
  Zr  Zr16  1  0.000  0.619  0.079  1.0
  Zr  Zr17  1  0.000  0.381  0.921  1.0
  Zr  Zr18  1  0.500  0.881  0.579  1.0
  Zr  Zr19  1  0.500  0.119  0.421  1.0
  Zr  Zr20  1  0.000  0.414  0.245  1.0
  Zr  Zr21  1  0.000  0.586  0.755  1.0
  Zr  Zr22  1  0.500  0.086  0.745  1.0
  Zr  Zr23  1  0.500  0.914  0.255  1.0
  Fe  Fe24  1  0.000  0.258  0.087  1.0
  Fe  Fe25  1  0.000  0.742  0.913  1.0
  Fe  Fe26  1  0.500  0.242  0.587  1.0
  Fe  Fe27  1  0.500  0.758  0.413  1.0
  Se  Se28  1  0.000  0.813  0.152  1.0
  Se  Se29  1  0.000  0.187  0.848  1.0
  Se  Se30  1  0.500  0.687  0.652  1.0
  Se  Se31  1  0.500  0.313  0.348  1.0
  Se  Se32  1  0.000  0.071  0.290  1.0
  Se  Se33  1  0.000  0.929  0.710  1.0
  Se  Se34  1  0.500  0.429  0.790  1.0
  Se  Se35  1  0.500  0.571  0.210  1.0
[/CIF]
.