The material described by Zr2S 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 S(2) and two equivalent S(3) atoms. In the second Zr site, Zr(2) is bonded in a distorted rectangular see-saw-like geometry to two equivalent S(1) and two equivalent S(3) atoms. In the third Zr site, Zr(3) is bonded in a 3-coordinate geometry to one S(1) and two equivalent S(2) atoms. In the fourth Zr site, Zr(4) is bonded in a T-shaped geometry to one S(1), one S(2), and one S(3) atom. In the fifth Zr site, Zr(5) is bonded to one S(3), two equivalent S(1), and two equivalent S(2) atoms to form distorted ZrS5 trigonal bipyramids that share corners with four equivalent Zr(6)S4 trigonal pyramids, edges with two equivalent Zr(5)S5 trigonal bipyramids, and  a faceface with one Zr(6)S4 trigonal pyramid. In the sixth Zr site, Zr(6) is bonded to one S(2), one S(3), and two equivalent S(1) atoms to form distorted ZrS4 trigonal pyramids that share corners with four equivalent Zr(5)S5 trigonal bipyramids, corners with two equivalent Zr(6)S4 trigonal pyramids, and  a faceface with one Zr(5)S5 trigonal bipyramid. There are three inequivalent S sites. In the first S site, S(3) is bonded to one Zr(4), one Zr(5), one Zr(6), two equivalent Zr(1), and two equivalent Zr(2) atoms to form distorted edge-sharing SZr7 pentagonal bipyramids. In the second S site, S(1) is bonded in a 8-coordinate geometry to one Zr(3), one Zr(4), two equivalent Zr(2), two equivalent Zr(5), and two equivalent Zr(6) atoms. In the third S site, S(2) is bonded in a 8-coordinate geometry to one Zr(4), one Zr(6), two equivalent Zr(1), two equivalent Zr(3), and two equivalent Zr(5) atoms. is represented by the CIF card [CIF]
data_Zr2S
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.536
_cell_length_b   12.375
_cell_length_c   15.364
_cell_angle_alpha   90.001
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   672.352
_cell_formula_units_Z   12
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  0.500  0.656  0.475  1.0
  Zr  Zr1  1  0.500  0.344  0.525  1.0
  Zr  Zr2  1  0.000  0.844  0.975  1.0
  Zr  Zr3  1  1.000  0.156  0.025  1.0
  Zr  Zr4  1  0.500  0.574  0.251  1.0
  Zr  Zr5  1  0.500  0.426  0.749  1.0
  Zr  Zr6  1  1.000  0.926  0.751  1.0
  Zr  Zr7  1  1.000  0.074  0.249  1.0
  Zr  Zr8  1  0.500  0.086  0.418  1.0
  Zr  Zr9  1  0.500  0.914  0.582  1.0
  Zr  Zr10  1  0.000  0.414  0.918  1.0
  Zr  Zr11  1  0.000  0.586  0.082  1.0
  Zr  Zr12  1  0.500  0.966  0.110  1.0
  Zr  Zr13  1  0.500  0.034  0.890  1.0
  Zr  Zr14  1  0.000  0.534  0.610  1.0
  Zr  Zr15  1  1.000  0.466  0.390  1.0
  Zr  Zr16  1  0.500  0.297  0.296  1.0
  Zr  Zr17  1  0.500  0.703  0.704  1.0
  Zr  Zr18  1  1.000  0.203  0.796  1.0
  Zr  Zr19  1  0.000  0.797  0.204  1.0
  Zr  Zr20  1  0.500  0.374  0.081  1.0
  Zr  Zr21  1  0.500  0.626  0.919  1.0
  Zr  Zr22  1  1.000  0.126  0.581  1.0
  Zr  Zr23  1  1.000  0.874  0.419  1.0
  S  S24  1  0.500  0.922  0.291  1.0
  S  S25  1  0.500  0.078  0.709  1.0
  S  S26  1  1.000  0.578  0.791  1.0
  S  S27  1  0.000  0.422  0.209  1.0
  S  S28  1  0.500  0.747  0.079  1.0
  S  S29  1  0.500  0.253  0.921  1.0
  S  S30  1  1.000  0.753  0.579  1.0
  S  S31  1  1.000  0.247  0.421  1.0
  S  S32  1  0.500  0.180  0.152  1.0
  S  S33  1  0.500  0.820  0.848  1.0
  S  S34  1  0.000  0.320  0.652  1.0
  S  S35  1  1.000  0.680  0.348  1.0
[/CIF]
.
The material described by Zr2S 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 S(2) and two equivalent S(3) atoms. In the second Zr site, Zr(2) is bonded in a distorted rectangular see-saw-like geometry to two equivalent S(1) and two equivalent S(3) atoms. In the third Zr site, Zr(3) is bonded in a 3-coordinate geometry to one S(1) and two equivalent S(2) atoms. In the fourth Zr site, Zr(4) is bonded in a T-shaped geometry to one S(1), one S(2), and one S(3) atom. In the fifth Zr site, Zr(5) is bonded to one S(3), two equivalent S(1), and two equivalent S(2) atoms to form distorted ZrS5 trigonal bipyramids that share corners with four equivalent Zr(6)S4 trigonal pyramids, edges with two equivalent Zr(5)S5 trigonal bipyramids, and  a faceface with one Zr(6)S4 trigonal pyramid. In the sixth Zr site, Zr(6) is bonded to one S(2), one S(3), and two equivalent S(1) atoms to form distorted ZrS4 trigonal pyramids that share corners with four equivalent Zr(5)S5 trigonal bipyramids, corners with two equivalent Zr(6)S4 trigonal pyramids, and  a faceface with one Zr(5)S5 trigonal bipyramid. There are three inequivalent S sites. In the first S site, S(3) is bonded to one Zr(4), one Zr(5), one Zr(6), two equivalent Zr(1), and two equivalent Zr(2) atoms to form distorted edge-sharing SZr7 pentagonal bipyramids. In the second S site, S(1) is bonded in a 8-coordinate geometry to one Zr(3), one Zr(4), two equivalent Zr(2), two equivalent Zr(5), and two equivalent Zr(6) atoms. In the third S site, S(2) is bonded in a 8-coordinate geometry to one Zr(4), one Zr(6), two equivalent Zr(1), two equivalent Zr(3), and two equivalent Zr(5) atoms. is represented by the CIF card [CIF]
data_Zr2S
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.536
_cell_length_b   12.375
_cell_length_c   15.364
_cell_angle_alpha   90.001
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   672.352
_cell_formula_units_Z   12
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  0.500  0.656  0.475  1.0
  Zr  Zr1  1  0.500  0.344  0.525  1.0
  Zr  Zr2  1  0.000  0.844  0.975  1.0
  Zr  Zr3  1  1.000  0.156  0.025  1.0
  Zr  Zr4  1  0.500  0.574  0.251  1.0
  Zr  Zr5  1  0.500  0.426  0.749  1.0
  Zr  Zr6  1  1.000  0.926  0.751  1.0
  Zr  Zr7  1  1.000  0.074  0.249  1.0
  Zr  Zr8  1  0.500  0.086  0.418  1.0
  Zr  Zr9  1  0.500  0.914  0.582  1.0
  Zr  Zr10  1  0.000  0.414  0.918  1.0
  Zr  Zr11  1  0.000  0.586  0.082  1.0
  Zr  Zr12  1  0.500  0.966  0.110  1.0
  Zr  Zr13  1  0.500  0.034  0.890  1.0
  Zr  Zr14  1  0.000  0.534  0.610  1.0
  Zr  Zr15  1  1.000  0.466  0.390  1.0
  Zr  Zr16  1  0.500  0.297  0.296  1.0
  Zr  Zr17  1  0.500  0.703  0.704  1.0
  Zr  Zr18  1  1.000  0.203  0.796  1.0
  Zr  Zr19  1  0.000  0.797  0.204  1.0
  Zr  Zr20  1  0.500  0.374  0.081  1.0
  Zr  Zr21  1  0.500  0.626  0.919  1.0
  Zr  Zr22  1  1.000  0.126  0.581  1.0
  Zr  Zr23  1  1.000  0.874  0.419  1.0
  S  S24  1  0.500  0.922  0.291  1.0
  S  S25  1  0.500  0.078  0.709  1.0
  S  S26  1  1.000  0.578  0.791  1.0
  S  S27  1  0.000  0.422  0.209  1.0
  S  S28  1  0.500  0.747  0.079  1.0
  S  S29  1  0.500  0.253  0.921  1.0
  S  S30  1  1.000  0.753  0.579  1.0
  S  S31  1  1.000  0.247  0.421  1.0
  S  S32  1  0.500  0.180  0.152  1.0
  S  S33  1  0.500  0.820  0.848  1.0
  S  S34  1  0.000  0.320  0.652  1.0
  S  S35  1  1.000  0.680  0.348  1.0
[/CIF]
.