The crystal structure described by Zr6FeS2 crystallizes in the orthorhombic Pnnm space group. There are six inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 3-coordinate geometry to one Fe(1), one S(1), and one S(2) atom. In the second Zr site, Zr(2) is bonded in a 4-coordinate geometry to one Fe(1), two equivalent S(1), and two equivalent S(2) atoms. In the third Zr site, Zr(3) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Fe(1) and one S(1) atom. In the fourth Zr site, Zr(4) is bonded in a 4-coordinate geometry to two equivalent Fe(1) and two equivalent S(2) atoms. In the fifth Zr site, Zr(5) is bonded to two equivalent Fe(1), one S(2), and two equivalent S(1) atoms to form distorted edge-sharing ZrFe2S3 trigonal bipyramids. In the sixth Zr site, Zr(6) is bonded in a 3-coordinate geometry to one Fe(1), one S(2), and two equivalent S(1) atoms. Fe(1) is bonded in a 9-coordinate geometry to one Zr(1), one Zr(2), one Zr(6), two equivalent Zr(3), two equivalent Zr(4), and two equivalent Zr(5) atoms. There are two inequivalent S sites. In the first S site, S(2) is bonded in a 7-coordinate geometry to one Zr(1), one Zr(5), one Zr(6), two equivalent Zr(2), and two equivalent Zr(4) atoms. In the second S site, S(1) is bonded in a 8-coordinate geometry to one Zr(1), one Zr(3), two equivalent Zr(2), two equivalent Zr(5), and two equivalent Zr(6) atoms. is represented by the CIF file [CIF]
data_Zr6FeS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.458
_cell_length_b   12.782
_cell_length_c   15.602
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   689.614
_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  0.024  0.106  1.0
  Zr  Zr1  1  0.000  0.976  0.894  1.0
  Zr  Zr2  1  0.500  0.476  0.606  1.0
  Zr  Zr3  1  0.500  0.524  0.394  1.0
  Zr  Zr4  1  0.000  0.412  0.249  1.0
  Zr  Zr5  1  0.000  0.588  0.751  1.0
  Zr  Zr6  1  0.500  0.088  0.749  1.0
  Zr  Zr7  1  0.500  0.912  0.251  1.0
  Zr  Zr8  1  0.000  0.088  0.579  1.0
  Zr  Zr9  1  0.000  0.912  0.421  1.0
  Zr  Zr10  1  0.500  0.412  0.079  1.0
  Zr  Zr11  1  0.500  0.588  0.921  1.0
  Zr  Zr12  1  0.000  0.334  0.482  1.0
  Zr  Zr13  1  0.000  0.666  0.518  1.0
  Zr  Zr14  1  0.500  0.166  0.982  1.0
  Zr  Zr15  1  0.500  0.834  0.018  1.0
  Zr  Zr16  1  0.000  0.694  0.293  1.0
  Zr  Zr17  1  0.000  0.306  0.707  1.0
  Zr  Zr18  1  0.500  0.806  0.793  1.0
  Zr  Zr19  1  0.500  0.194  0.207  1.0
  Zr  Zr20  1  0.000  0.621  0.087  1.0
  Zr  Zr21  1  0.000  0.379  0.913  1.0
  Zr  Zr22  1  0.500  0.879  0.587  1.0
  Zr  Zr23  1  0.500  0.121  0.413  1.0
  Fe  Fe24  1  0.000  0.259  0.090  1.0
  Fe  Fe25  1  0.000  0.741  0.910  1.0
  Fe  Fe26  1  0.500  0.241  0.590  1.0
  Fe  Fe27  1  0.500  0.759  0.410  1.0
  S  S28  1  0.000  0.063  0.288  1.0
  S  S29  1  0.000  0.937  0.712  1.0
  S  S30  1  0.500  0.437  0.788  1.0
  S  S31  1  0.500  0.563  0.212  1.0
  S  S32  1  0.000  0.813  0.151  1.0
  S  S33  1  0.000  0.187  0.849  1.0
  S  S34  1  0.500  0.687  0.651  1.0
  S  S35  1  0.500  0.313  0.349  1.0
[/CIF]
.
The crystal structure described by Zr6FeS2 crystallizes in the orthorhombic Pnnm space group. There are six inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 3-coordinate geometry to one Fe(1), one S(1), and one S(2) atom. In the second Zr site, Zr(2) is bonded in a 4-coordinate geometry to one Fe(1), two equivalent S(1), and two equivalent S(2) atoms. In the third Zr site, Zr(3) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Fe(1) and one S(1) atom. In the fourth Zr site, Zr(4) is bonded in a 4-coordinate geometry to two equivalent Fe(1) and two equivalent S(2) atoms. In the fifth Zr site, Zr(5) is bonded to two equivalent Fe(1), one S(2), and two equivalent S(1) atoms to form distorted edge-sharing ZrFe2S3 trigonal bipyramids. In the sixth Zr site, Zr(6) is bonded in a 3-coordinate geometry to one Fe(1), one S(2), and two equivalent S(1) atoms. Fe(1) is bonded in a 9-coordinate geometry to one Zr(1), one Zr(2), one Zr(6), two equivalent Zr(3), two equivalent Zr(4), and two equivalent Zr(5) atoms. There are two inequivalent S sites. In the first S site, S(2) is bonded in a 7-coordinate geometry to one Zr(1), one Zr(5), one Zr(6), two equivalent Zr(2), and two equivalent Zr(4) atoms. In the second S site, S(1) is bonded in a 8-coordinate geometry to one Zr(1), one Zr(3), two equivalent Zr(2), two equivalent Zr(5), and two equivalent Zr(6) atoms. is represented by the CIF file [CIF]
data_Zr6FeS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.458
_cell_length_b   12.782
_cell_length_c   15.602
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   689.614
_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  0.024  0.106  1.0
  Zr  Zr1  1  0.000  0.976  0.894  1.0
  Zr  Zr2  1  0.500  0.476  0.606  1.0
  Zr  Zr3  1  0.500  0.524  0.394  1.0
  Zr  Zr4  1  0.000  0.412  0.249  1.0
  Zr  Zr5  1  0.000  0.588  0.751  1.0
  Zr  Zr6  1  0.500  0.088  0.749  1.0
  Zr  Zr7  1  0.500  0.912  0.251  1.0
  Zr  Zr8  1  0.000  0.088  0.579  1.0
  Zr  Zr9  1  0.000  0.912  0.421  1.0
  Zr  Zr10  1  0.500  0.412  0.079  1.0
  Zr  Zr11  1  0.500  0.588  0.921  1.0
  Zr  Zr12  1  0.000  0.334  0.482  1.0
  Zr  Zr13  1  0.000  0.666  0.518  1.0
  Zr  Zr14  1  0.500  0.166  0.982  1.0
  Zr  Zr15  1  0.500  0.834  0.018  1.0
  Zr  Zr16  1  0.000  0.694  0.293  1.0
  Zr  Zr17  1  0.000  0.306  0.707  1.0
  Zr  Zr18  1  0.500  0.806  0.793  1.0
  Zr  Zr19  1  0.500  0.194  0.207  1.0
  Zr  Zr20  1  0.000  0.621  0.087  1.0
  Zr  Zr21  1  0.000  0.379  0.913  1.0
  Zr  Zr22  1  0.500  0.879  0.587  1.0
  Zr  Zr23  1  0.500  0.121  0.413  1.0
  Fe  Fe24  1  0.000  0.259  0.090  1.0
  Fe  Fe25  1  0.000  0.741  0.910  1.0
  Fe  Fe26  1  0.500  0.241  0.590  1.0
  Fe  Fe27  1  0.500  0.759  0.410  1.0
  S  S28  1  0.000  0.063  0.288  1.0
  S  S29  1  0.000  0.937  0.712  1.0
  S  S30  1  0.500  0.437  0.788  1.0
  S  S31  1  0.500  0.563  0.212  1.0
  S  S32  1  0.000  0.813  0.151  1.0
  S  S33  1  0.000  0.187  0.849  1.0
  S  S34  1  0.500  0.687  0.651  1.0
  S  S35  1  0.500  0.313  0.349  1.0
[/CIF]
.