The structure described by ZrP2S7 crystallizes in the orthorhombic Fddd space group. Zr(1) is bonded in a 8-coordinate geometry to two equivalent S(3), two equivalent S(4), and four equivalent S(2) atoms. P(1) is bonded to one S(1), one S(2), one S(3), and one S(4) atom to form corner-sharing PS4 tetrahedra. There are four inequivalent S sites. In the first S site, S(1) is bonded in a water-like geometry to two equivalent P(1) atoms. In the second S site, S(2) is bonded in a 3-coordinate geometry to two equivalent Zr(1) and one P(1) atom. In the third S site, S(3) is bonded in an L-shaped geometry to one Zr(1) and one P(1) atom. In the fourth S site, S(4) is bonded in an L-shaped geometry to one Zr(1) and one P(1) atom. is represented by the CIF file [CIF]
data_ZrP2S7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   16.759
_cell_length_b   15.640
_cell_length_c   8.741
_cell_angle_alpha   81.538
_cell_angle_beta   67.361
_cell_angle_gamma   31.062
_symmetry_Int_Tables_number   1
_cell_volume   1007.650
_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  0.889  0.889  0.111  1.0
  Zr  Zr1  1  0.361  0.361  0.139  1.0
  Zr  Zr2  1  0.111  0.111  0.889  1.0
  Zr  Zr3  1  0.139  0.139  0.361  1.0
  P  P4  1  0.750  0.135  0.867  1.0
  P  P5  1  0.135  0.750  0.248  1.0
  P  P6  1  0.500  0.115  0.383  1.0
  P  P7  1  0.115  0.500  0.002  1.0
  P  P8  1  0.384  0.002  0.500  1.0
  P  P9  1  0.002  0.383  0.115  1.0
  P  P10  1  0.866  0.248  0.750  1.0
  P  P11  1  0.248  0.867  0.135  1.0
  S  S12  1  0.727  0.274  0.727  1.0
  S  S13  1  0.110  0.246  0.647  1.0
  S  S14  1  0.004  0.141  0.253  1.0
  S  S15  1  0.140  0.004  0.603  1.0
  S  S16  1  0.956  0.441  0.357  1.0
  S  S17  1  0.441  0.956  0.246  1.0
  S  S18  1  0.294  0.809  0.893  1.0
  S  S19  1  0.809  0.294  0.004  1.0
  S  S20  1  0.837  0.451  0.098  1.0
  S  S21  1  0.246  0.109  0.997  1.0
  S  S22  1  0.413  0.799  0.152  1.0
  S  S23  1  0.799  0.413  0.636  1.0
  S  S24  1  0.098  0.614  0.837  1.0
  S  S25  1  0.614  0.098  0.451  1.0
  S  S26  1  0.152  0.636  0.413  1.0
  S  S27  1  0.636  0.152  0.799  1.0
  S  S28  1  0.357  0.246  0.956  1.0
  S  S29  1  0.246  0.357  0.441  1.0
  S  S30  1  0.893  0.004  0.294  1.0
  S  S31  1  0.004  0.893  0.809  1.0
  S  S32  1  0.998  0.647  0.246  1.0
  S  S33  1  0.647  0.998  0.109  1.0
  S  S34  1  0.252  0.603  0.004  1.0
  S  S35  1  0.603  0.252  0.141  1.0
  S  S36  1  0.523  0.976  0.523  1.0
  S  S37  1  0.977  0.523  0.976  1.0
  S  S38  1  0.451  0.837  0.614  1.0
  S  S39  1  0.273  0.727  0.274  1.0
[/CIF]
.
The structure described by ZrP2S7 crystallizes in the orthorhombic Fddd space group. Zr(1) is bonded in a 8-coordinate geometry to two equivalent S(3), two equivalent S(4), and four equivalent S(2) atoms. P(1) is bonded to one S(1), one S(2), one S(3), and one S(4) atom to form corner-sharing PS4 tetrahedra. There are four inequivalent S sites. In the first S site, S(1) is bonded in a water-like geometry to two equivalent P(1) atoms. In the second S site, S(2) is bonded in a 3-coordinate geometry to two equivalent Zr(1) and one P(1) atom. In the third S site, S(3) is bonded in an L-shaped geometry to one Zr(1) and one P(1) atom. In the fourth S site, S(4) is bonded in an L-shaped geometry to one Zr(1) and one P(1) atom. is represented by the CIF file [CIF]
data_ZrP2S7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   16.759
_cell_length_b   15.640
_cell_length_c   8.741
_cell_angle_alpha   81.538
_cell_angle_beta   67.361
_cell_angle_gamma   31.062
_symmetry_Int_Tables_number   1
_cell_volume   1007.650
_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  0.889  0.889  0.111  1.0
  Zr  Zr1  1  0.361  0.361  0.139  1.0
  Zr  Zr2  1  0.111  0.111  0.889  1.0
  Zr  Zr3  1  0.139  0.139  0.361  1.0
  P  P4  1  0.750  0.135  0.867  1.0
  P  P5  1  0.135  0.750  0.248  1.0
  P  P6  1  0.500  0.115  0.383  1.0
  P  P7  1  0.115  0.500  0.002  1.0
  P  P8  1  0.384  0.002  0.500  1.0
  P  P9  1  0.002  0.383  0.115  1.0
  P  P10  1  0.866  0.248  0.750  1.0
  P  P11  1  0.248  0.867  0.135  1.0
  S  S12  1  0.727  0.274  0.727  1.0
  S  S13  1  0.110  0.246  0.647  1.0
  S  S14  1  0.004  0.141  0.253  1.0
  S  S15  1  0.140  0.004  0.603  1.0
  S  S16  1  0.956  0.441  0.357  1.0
  S  S17  1  0.441  0.956  0.246  1.0
  S  S18  1  0.294  0.809  0.893  1.0
  S  S19  1  0.809  0.294  0.004  1.0
  S  S20  1  0.837  0.451  0.098  1.0
  S  S21  1  0.246  0.109  0.997  1.0
  S  S22  1  0.413  0.799  0.152  1.0
  S  S23  1  0.799  0.413  0.636  1.0
  S  S24  1  0.098  0.614  0.837  1.0
  S  S25  1  0.614  0.098  0.451  1.0
  S  S26  1  0.152  0.636  0.413  1.0
  S  S27  1  0.636  0.152  0.799  1.0
  S  S28  1  0.357  0.246  0.956  1.0
  S  S29  1  0.246  0.357  0.441  1.0
  S  S30  1  0.893  0.004  0.294  1.0
  S  S31  1  0.004  0.893  0.809  1.0
  S  S32  1  0.998  0.647  0.246  1.0
  S  S33  1  0.647  0.998  0.109  1.0
  S  S34  1  0.252  0.603  0.004  1.0
  S  S35  1  0.603  0.252  0.141  1.0
  S  S36  1  0.523  0.976  0.523  1.0
  S  S37  1  0.977  0.523  0.976  1.0
  S  S38  1  0.451  0.837  0.614  1.0
  S  S39  1  0.273  0.727  0.274  1.0
[/CIF]
.