The material structure described by Zr3S4 is Hausmannite structured and crystallizes in the cubic Fd-3m space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to six equivalent S(1) atoms to form ZrS6 octahedra that share corners with six equivalent Zr(2)S4 tetrahedra and edges with six equivalent Zr(1)S6 octahedra. In the second Zr site, Zr(2) is bonded to four equivalent S(1) atoms to form corner-sharing ZrS4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. S(1) is bonded in a distorted rectangular see-saw-like geometry to one Zr(2) and three equivalent Zr(1) atoms. is represented by the CIF file [CIF]
data_Zr3S4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.623
_cell_length_b   7.623
_cell_length_c   7.623
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   313.268
_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
  Zr  Zr0  1  0.125  0.625  0.625  1.0
  Zr  Zr1  1  0.625  0.125  0.625  1.0
  Zr  Zr2  1  0.625  0.625  0.125  1.0
  Zr  Zr3  1  0.625  0.625  0.625  1.0
  Zr  Zr4  1  0.250  0.250  0.250  1.0
  Zr  Zr5  1  0.000  0.000  0.000  1.0
  S  S6  1  0.858  0.381  0.381  1.0
  S  S7  1  0.381  0.858  0.381  1.0
  S  S8  1  0.381  0.381  0.858  1.0
  S  S9  1  0.381  0.381  0.381  1.0
  S  S10  1  0.392  0.869  0.869  1.0
  S  S11  1  0.869  0.392  0.869  1.0
  S  S12  1  0.869  0.869  0.392  1.0
  S  S13  1  0.869  0.869  0.869  1.0
[/CIF]
.
The material structure described by Zr3S4 is Hausmannite structured and crystallizes in the cubic Fd-3m space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to six equivalent S(1) atoms to form ZrS6 octahedra that share corners with six equivalent Zr(2)S4 tetrahedra and edges with six equivalent Zr(1)S6 octahedra. In the second Zr site, Zr(2) is bonded to four equivalent S(1) atoms to form corner-sharing ZrS4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. S(1) is bonded in a distorted rectangular see-saw-like geometry to one Zr(2) and three equivalent Zr(1) atoms. is represented by the CIF file [CIF]
data_Zr3S4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.623
_cell_length_b   7.623
_cell_length_c   7.623
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   313.268
_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
  Zr  Zr0  1  0.125  0.625  0.625  1.0
  Zr  Zr1  1  0.625  0.125  0.625  1.0
  Zr  Zr2  1  0.625  0.625  0.125  1.0
  Zr  Zr3  1  0.625  0.625  0.625  1.0
  Zr  Zr4  1  0.250  0.250  0.250  1.0
  Zr  Zr5  1  0.000  0.000  0.000  1.0
  S  S6  1  0.858  0.381  0.381  1.0
  S  S7  1  0.381  0.858  0.381  1.0
  S  S8  1  0.381  0.381  0.858  1.0
  S  S9  1  0.381  0.381  0.381  1.0
  S  S10  1  0.392  0.869  0.869  1.0
  S  S11  1  0.869  0.392  0.869  1.0
  S  S12  1  0.869  0.869  0.392  1.0
  S  S13  1  0.869  0.869  0.869  1.0
[/CIF]
.