The material structure described by Zr2FeS4 crystallizes in the monoclinic Cm space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to one S(1), one S(3), two equivalent S(2), and two equivalent S(4) atoms to form ZrS6 octahedra that share corners with five equivalent Fe(1)S4 tetrahedra, edges with two equivalent Zr(1)S6 octahedra, edges with four equivalent Zr(2)S6 octahedra, and  an edgeedge with one Fe(1)S4 tetrahedra. In the second Zr site, Zr(2) is bonded to one S(2), one S(4), two equivalent S(1), and two equivalent S(3) atoms to form distorted ZrS6 octahedra that share  a cornercorner with one Fe(1)S4 tetrahedra, edges with two equivalent Zr(2)S6 octahedra, edges with four equivalent Zr(1)S6 octahedra, and edges with two equivalent Fe(1)S4 tetrahedra. Fe(1) is bonded to one S(2), one S(3), and two equivalent S(4) atoms to form FeS4 tetrahedra that share  a cornercorner with one Zr(2)S6 octahedra, corners with five equivalent Zr(1)S6 octahedra, corners with two equivalent Fe(1)S4 tetrahedra,  an edgeedge with one Zr(1)S6 octahedra, and edges with two equivalent Zr(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 18-56°. There are four inequivalent S sites. In the first S site, S(1) is bonded in a distorted T-shaped geometry to one Zr(1) and two equivalent Zr(2) atoms. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Zr(2), two equivalent Zr(1), and one Fe(1) atom. In the third S site, S(3) is bonded in a rectangular see-saw-like geometry to one Zr(1), two equivalent Zr(2), and one Fe(1) atom. In the fourth S site, S(4) is bonded to one Zr(2), two equivalent Zr(1), and two equivalent Fe(1) atoms to form distorted edge-sharing SZr3Fe2 square pyramids. is represented by the CIF card [CIF]
data_Zr2FeS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.697
_cell_length_b   6.978
_cell_length_c   6.334
_cell_angle_alpha   63.148
_cell_angle_beta   90.009
_cell_angle_gamma   105.369
_symmetry_Int_Tables_number   1
_cell_volume   139.228
_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
  Zr  Zr0  1  0.499  0.998  0.490  1.0
  Zr  Zr1  1  0.994  0.988  0.018  1.0
  Fe  Fe2  1  0.317  0.635  0.348  1.0
  S  S3  1  0.623  0.245  0.045  1.0
  S  S4  1  0.121  0.242  0.544  1.0
  S  S5  1  0.374  0.748  0.951  1.0
  S  S6  1  0.866  0.732  0.476  1.0
[/CIF]
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The material structure described by Zr2FeS4 crystallizes in the monoclinic Cm space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to one S(1), one S(3), two equivalent S(2), and two equivalent S(4) atoms to form ZrS6 octahedra that share corners with five equivalent Fe(1)S4 tetrahedra, edges with two equivalent Zr(1)S6 octahedra, edges with four equivalent Zr(2)S6 octahedra, and  an edgeedge with one Fe(1)S4 tetrahedra. In the second Zr site, Zr(2) is bonded to one S(2), one S(4), two equivalent S(1), and two equivalent S(3) atoms to form distorted ZrS6 octahedra that share  a cornercorner with one Fe(1)S4 tetrahedra, edges with two equivalent Zr(2)S6 octahedra, edges with four equivalent Zr(1)S6 octahedra, and edges with two equivalent Fe(1)S4 tetrahedra. Fe(1) is bonded to one S(2), one S(3), and two equivalent S(4) atoms to form FeS4 tetrahedra that share  a cornercorner with one Zr(2)S6 octahedra, corners with five equivalent Zr(1)S6 octahedra, corners with two equivalent Fe(1)S4 tetrahedra,  an edgeedge with one Zr(1)S6 octahedra, and edges with two equivalent Zr(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 18-56°. There are four inequivalent S sites. In the first S site, S(1) is bonded in a distorted T-shaped geometry to one Zr(1) and two equivalent Zr(2) atoms. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Zr(2), two equivalent Zr(1), and one Fe(1) atom. In the third S site, S(3) is bonded in a rectangular see-saw-like geometry to one Zr(1), two equivalent Zr(2), and one Fe(1) atom. In the fourth S site, S(4) is bonded to one Zr(2), two equivalent Zr(1), and two equivalent Fe(1) atoms to form distorted edge-sharing SZr3Fe2 square pyramids. is represented by the CIF card [CIF]
data_Zr2FeS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.697
_cell_length_b   6.978
_cell_length_c   6.334
_cell_angle_alpha   63.148
_cell_angle_beta   90.009
_cell_angle_gamma   105.369
_symmetry_Int_Tables_number   1
_cell_volume   139.228
_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
  Zr  Zr0  1  0.499  0.998  0.490  1.0
  Zr  Zr1  1  0.994  0.988  0.018  1.0
  Fe  Fe2  1  0.317  0.635  0.348  1.0
  S  S3  1  0.623  0.245  0.045  1.0
  S  S4  1  0.121  0.242  0.544  1.0
  S  S5  1  0.374  0.748  0.951  1.0
  S  S6  1  0.866  0.732  0.476  1.0
[/CIF]
.