The crystal structure described by Zr(PS3)2 crystallizes in the tetragonal P4_2/m space group. Zr(1) is bonded in a 8-coordinate geometry to four equivalent S(1) and four equivalent S(2) atoms. P(1) is bonded in a distorted tetrahedral geometry to one P(1), one S(2), and two equivalent S(1) atoms. There are two inequivalent S sites. In the first S site, S(2) is bonded in a 3-coordinate geometry to two equivalent Zr(1) and one P(1) atom. In the second S site, S(1) is bonded in an L-shaped geometry to one Zr(1) and one P(1) atom. is represented by the CIF card [CIF]
data_Zr(PS3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.791
_cell_length_b   6.791
_cell_length_c   9.540
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   439.925
_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  0.000  0.000  0.750  1.0
  Zr  Zr1  1  0.000  0.000  0.250  1.0
  P  P2  1  0.657  0.055  0.000  1.0
  P  P3  1  0.343  0.945  0.000  1.0
  P  P4  1  0.055  0.343  0.500  1.0
  P  P5  1  0.945  0.657  0.500  1.0
  S  S6  1  0.207  0.307  0.679  1.0
  S  S7  1  0.693  0.207  0.179  1.0
  S  S8  1  0.160  0.181  0.000  1.0
  S  S9  1  0.819  0.160  0.500  1.0
  S  S10  1  0.181  0.840  0.500  1.0
  S  S11  1  0.840  0.819  0.000  1.0
  S  S12  1  0.207  0.307  0.321  1.0
  S  S13  1  0.693  0.207  0.821  1.0
  S  S14  1  0.307  0.793  0.821  1.0
  S  S15  1  0.793  0.693  0.321  1.0
  S  S16  1  0.793  0.693  0.679  1.0
  S  S17  1  0.307  0.793  0.179  1.0
[/CIF]
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The crystal structure described by Zr(PS3)2 crystallizes in the tetragonal P4_2/m space group. Zr(1) is bonded in a 8-coordinate geometry to four equivalent S(1) and four equivalent S(2) atoms. P(1) is bonded in a distorted tetrahedral geometry to one P(1), one S(2), and two equivalent S(1) atoms. There are two inequivalent S sites. In the first S site, S(2) is bonded in a 3-coordinate geometry to two equivalent Zr(1) and one P(1) atom. In the second S site, S(1) is bonded in an L-shaped geometry to one Zr(1) and one P(1) atom. is represented by the CIF card [CIF]
data_Zr(PS3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.791
_cell_length_b   6.791
_cell_length_c   9.540
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   439.925
_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  0.000  0.000  0.750  1.0
  Zr  Zr1  1  0.000  0.000  0.250  1.0
  P  P2  1  0.657  0.055  0.000  1.0
  P  P3  1  0.343  0.945  0.000  1.0
  P  P4  1  0.055  0.343  0.500  1.0
  P  P5  1  0.945  0.657  0.500  1.0
  S  S6  1  0.207  0.307  0.679  1.0
  S  S7  1  0.693  0.207  0.179  1.0
  S  S8  1  0.160  0.181  0.000  1.0
  S  S9  1  0.819  0.160  0.500  1.0
  S  S10  1  0.181  0.840  0.500  1.0
  S  S11  1  0.840  0.819  0.000  1.0
  S  S12  1  0.207  0.307  0.321  1.0
  S  S13  1  0.693  0.207  0.821  1.0
  S  S14  1  0.307  0.793  0.821  1.0
  S  S15  1  0.793  0.693  0.321  1.0
  S  S16  1  0.793  0.693  0.679  1.0
  S  S17  1  0.307  0.793  0.179  1.0
[/CIF]
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