The material structure described by Ru2SeS3 is Pyrite-derived structured and crystallizes in the monoclinic P2_1 space group. There are two inequivalent Ru sites. In the first Ru site, Ru(1) is bonded to one Se(1), one S(1), two equivalent S(2), and two equivalent S(3) atoms to form RuSeS5 octahedra that share corners with four equivalent Ru(1)SeS5 octahedra, corners with eight equivalent Ru(2)Se2S4 octahedra,  a cornercorner with one Se(1)Ru3S tetrahedra,  a cornercorner with one S(1)Ru3Se tetrahedra, corners with two equivalent S(2)Ru3S tetrahedra, and corners with two equivalent S(3)Ru3S tetrahedra. The corner-sharing octahedral tilt angles range from 63-66°. In the second Ru site, Ru(2) is bonded to two equivalent Se(1), one S(2), one S(3), and two equivalent S(1) atoms to form RuSe2S4 octahedra that share corners with four equivalent Ru(2)Se2S4 octahedra, corners with eight equivalent Ru(1)SeS5 octahedra,  a cornercorner with one S(2)Ru3S tetrahedra,  a cornercorner with one S(3)Ru3S tetrahedra, corners with two equivalent Se(1)Ru3S tetrahedra, and corners with two equivalent S(1)Ru3Se tetrahedra. The corner-sharing octahedral tilt angles range from 63-66°. Se(1) is bonded to one Ru(1), two equivalent Ru(2), and one S(1) atom to form SeRu3S tetrahedra that share  a cornercorner with one Ru(1)SeS5 octahedra, corners with two equivalent Ru(2)Se2S4 octahedra, corners with two equivalent Se(1)Ru3S tetrahedra, corners with four equivalent S(2)Ru3S tetrahedra, corners with four equivalent S(3)Ru3S tetrahedra, and corners with five equivalent S(1)Ru3Se tetrahedra. The corner-sharing octahedral tilt angles range from 78-79°. There are three inequivalent S sites. In the first S site, S(1) is bonded to one Ru(1), two equivalent Ru(2), and one Se(1) atom to form distorted SRu3Se tetrahedra that share  a cornercorner with one Ru(1)SeS5 octahedra, corners with two equivalent Ru(2)Se2S4 octahedra, corners with two equivalent S(1)Ru3Se tetrahedra, corners with four equivalent S(2)Ru3S tetrahedra, corners with four equivalent S(3)Ru3S tetrahedra, and corners with five equivalent Se(1)Ru3S tetrahedra. The corner-sharing octahedral tilt angles range from 77-79°. In the second S site, S(2) is bonded to one Ru(2), two equivalent Ru(1), and one S(3) atom to form distorted SRu3S tetrahedra that share  a cornercorner with one Ru(2)Se2S4 octahedra, corners with two equivalent Ru(1)SeS5 octahedra, corners with two equivalent S(2)Ru3S tetrahedra, corners with four equivalent Se(1)Ru3S tetrahedra, corners with four equivalent S(1)Ru3Se tetrahedra, and corners with five equivalent S(3)Ru3S tetrahedra. The corner-sharing octahedral tilt angles range from 77-78°. In the third S site, S(3) is bonded to one Ru(2), two equivalent Ru(1), and one S(2) atom to form distorted SRu3S tetrahedra that share  a cornercorner with one Ru(2)Se2S4 octahedra, corners with two equivalent Ru(1)SeS5 octahedra, corners with two equivalent S(3)Ru3S tetrahedra, corners with four equivalent Se(1)Ru3S tetrahedra, corners with four equivalent S(1)Ru3Se tetrahedra, and corners with five equivalent S(2)Ru3S tetrahedra. The corner-sharing octahedral tilt angles range from 77-78°. is represented by the CIF file [CIF]
data_Ru2SeS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.748
_cell_length_b   5.747
_cell_length_c   5.750
_cell_angle_alpha   89.206
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   189.922
_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
  Ru  Ru0  1  0.503  0.992  0.248  1.0
  Ru  Ru1  1  0.003  0.008  0.752  1.0
  Ru  Ru2  1  0.995  0.500  0.240  1.0
  Ru  Ru3  1  0.495  0.500  0.760  1.0
  Se  Se4  1  0.384  0.383  0.367  1.0
  Se  Se5  1  0.884  0.617  0.633  1.0
  S  S6  1  0.617  0.617  0.131  1.0
  S  S7  1  0.117  0.383  0.869  1.0
  S  S8  1  0.887  0.113  0.361  1.0
  S  S9  1  0.387  0.887  0.639  1.0
  S  S10  1  0.114  0.886  0.135  1.0
  S  S11  1  0.614  0.114  0.865  1.0
[/CIF]
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The material structure described by Ru2SeS3 is Pyrite-derived structured and crystallizes in the monoclinic P2_1 space group. There are two inequivalent Ru sites. In the first Ru site, Ru(1) is bonded to one Se(1), one S(1), two equivalent S(2), and two equivalent S(3) atoms to form RuSeS5 octahedra that share corners with four equivalent Ru(1)SeS5 octahedra, corners with eight equivalent Ru(2)Se2S4 octahedra,  a cornercorner with one Se(1)Ru3S tetrahedra,  a cornercorner with one S(1)Ru3Se tetrahedra, corners with two equivalent S(2)Ru3S tetrahedra, and corners with two equivalent S(3)Ru3S tetrahedra. The corner-sharing octahedral tilt angles range from 63-66°. In the second Ru site, Ru(2) is bonded to two equivalent Se(1), one S(2), one S(3), and two equivalent S(1) atoms to form RuSe2S4 octahedra that share corners with four equivalent Ru(2)Se2S4 octahedra, corners with eight equivalent Ru(1)SeS5 octahedra,  a cornercorner with one S(2)Ru3S tetrahedra,  a cornercorner with one S(3)Ru3S tetrahedra, corners with two equivalent Se(1)Ru3S tetrahedra, and corners with two equivalent S(1)Ru3Se tetrahedra. The corner-sharing octahedral tilt angles range from 63-66°. Se(1) is bonded to one Ru(1), two equivalent Ru(2), and one S(1) atom to form SeRu3S tetrahedra that share  a cornercorner with one Ru(1)SeS5 octahedra, corners with two equivalent Ru(2)Se2S4 octahedra, corners with two equivalent Se(1)Ru3S tetrahedra, corners with four equivalent S(2)Ru3S tetrahedra, corners with four equivalent S(3)Ru3S tetrahedra, and corners with five equivalent S(1)Ru3Se tetrahedra. The corner-sharing octahedral tilt angles range from 78-79°. There are three inequivalent S sites. In the first S site, S(1) is bonded to one Ru(1), two equivalent Ru(2), and one Se(1) atom to form distorted SRu3Se tetrahedra that share  a cornercorner with one Ru(1)SeS5 octahedra, corners with two equivalent Ru(2)Se2S4 octahedra, corners with two equivalent S(1)Ru3Se tetrahedra, corners with four equivalent S(2)Ru3S tetrahedra, corners with four equivalent S(3)Ru3S tetrahedra, and corners with five equivalent Se(1)Ru3S tetrahedra. The corner-sharing octahedral tilt angles range from 77-79°. In the second S site, S(2) is bonded to one Ru(2), two equivalent Ru(1), and one S(3) atom to form distorted SRu3S tetrahedra that share  a cornercorner with one Ru(2)Se2S4 octahedra, corners with two equivalent Ru(1)SeS5 octahedra, corners with two equivalent S(2)Ru3S tetrahedra, corners with four equivalent Se(1)Ru3S tetrahedra, corners with four equivalent S(1)Ru3Se tetrahedra, and corners with five equivalent S(3)Ru3S tetrahedra. The corner-sharing octahedral tilt angles range from 77-78°. In the third S site, S(3) is bonded to one Ru(2), two equivalent Ru(1), and one S(2) atom to form distorted SRu3S tetrahedra that share  a cornercorner with one Ru(2)Se2S4 octahedra, corners with two equivalent Ru(1)SeS5 octahedra, corners with two equivalent S(3)Ru3S tetrahedra, corners with four equivalent Se(1)Ru3S tetrahedra, corners with four equivalent S(1)Ru3Se tetrahedra, and corners with five equivalent S(2)Ru3S tetrahedra. The corner-sharing octahedral tilt angles range from 77-78°. is represented by the CIF file [CIF]
data_Ru2SeS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.748
_cell_length_b   5.747
_cell_length_c   5.750
_cell_angle_alpha   89.206
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   189.922
_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
  Ru  Ru0  1  0.503  0.992  0.248  1.0
  Ru  Ru1  1  0.003  0.008  0.752  1.0
  Ru  Ru2  1  0.995  0.500  0.240  1.0
  Ru  Ru3  1  0.495  0.500  0.760  1.0
  Se  Se4  1  0.384  0.383  0.367  1.0
  Se  Se5  1  0.884  0.617  0.633  1.0
  S  S6  1  0.617  0.617  0.131  1.0
  S  S7  1  0.117  0.383  0.869  1.0
  S  S8  1  0.887  0.113  0.361  1.0
  S  S9  1  0.387  0.887  0.639  1.0
  S  S10  1  0.114  0.886  0.135  1.0
  S  S11  1  0.614  0.114  0.865  1.0
[/CIF]
.