The material described by ZrSO6 crystallizes in the orthorhombic Pnma space group. Zr(1) is bonded in a 8-coordinate geometry to one O(1), one O(2), two equivalent O(3), and four equivalent O(4) atoms. S(1) is bonded in a tetrahedral geometry to one O(1), one O(2), and two equivalent O(3) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Zr(1) and one S(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Zr(1) and one S(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Zr(1) and one S(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to two equivalent Zr(1) and one O(4) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_ZrSO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.741
_cell_length_b   6.912
_cell_length_c   11.452
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   454.394
_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  0.250  0.332  0.572  1.0
  Zr  Zr1  1  0.250  0.168  0.072  1.0
  Zr  Zr2  1  0.750  0.668  0.428  1.0
  Zr  Zr3  1  0.750  0.832  0.928  1.0
  S  S4  1  0.250  0.547  0.856  1.0
  S  S5  1  0.250  0.953  0.356  1.0
  S  S6  1  0.750  0.453  0.144  1.0
  S  S7  1  0.750  0.047  0.644  1.0
  O  O8  1  0.250  0.433  0.966  1.0
  O  O9  1  0.250  0.067  0.466  1.0
  O  O10  1  0.750  0.567  0.034  1.0
  O  O11  1  0.750  0.933  0.534  1.0
  O  O12  1  0.250  0.414  0.756  1.0
  O  O13  1  0.250  0.086  0.256  1.0
  O  O14  1  0.750  0.586  0.244  1.0
  O  O15  1  0.750  0.914  0.744  1.0
  O  O16  1  0.040  0.670  0.850  1.0
  O  O17  1  0.460  0.830  0.350  1.0
  O  O18  1  0.540  0.330  0.150  1.0
  O  O19  1  0.960  0.170  0.650  1.0
  O  O20  1  0.960  0.330  0.150  1.0
  O  O21  1  0.540  0.170  0.650  1.0
  O  O22  1  0.460  0.670  0.850  1.0
  O  O23  1  0.040  0.830  0.350  1.0
  O  O24  1  0.999  0.065  0.947  1.0
  O  O25  1  0.501  0.435  0.447  1.0
  O  O26  1  0.499  0.935  0.053  1.0
  O  O27  1  0.001  0.565  0.553  1.0
  O  O28  1  0.001  0.935  0.053  1.0
  O  O29  1  0.499  0.565  0.553  1.0
  O  O30  1  0.501  0.065  0.947  1.0
  O  O31  1  0.999  0.435  0.447  1.0
[/CIF]
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The material described by ZrSO6 crystallizes in the orthorhombic Pnma space group. Zr(1) is bonded in a 8-coordinate geometry to one O(1), one O(2), two equivalent O(3), and four equivalent O(4) atoms. S(1) is bonded in a tetrahedral geometry to one O(1), one O(2), and two equivalent O(3) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Zr(1) and one S(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Zr(1) and one S(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Zr(1) and one S(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to two equivalent Zr(1) and one O(4) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_ZrSO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.741
_cell_length_b   6.912
_cell_length_c   11.452
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   454.394
_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  0.250  0.332  0.572  1.0
  Zr  Zr1  1  0.250  0.168  0.072  1.0
  Zr  Zr2  1  0.750  0.668  0.428  1.0
  Zr  Zr3  1  0.750  0.832  0.928  1.0
  S  S4  1  0.250  0.547  0.856  1.0
  S  S5  1  0.250  0.953  0.356  1.0
  S  S6  1  0.750  0.453  0.144  1.0
  S  S7  1  0.750  0.047  0.644  1.0
  O  O8  1  0.250  0.433  0.966  1.0
  O  O9  1  0.250  0.067  0.466  1.0
  O  O10  1  0.750  0.567  0.034  1.0
  O  O11  1  0.750  0.933  0.534  1.0
  O  O12  1  0.250  0.414  0.756  1.0
  O  O13  1  0.250  0.086  0.256  1.0
  O  O14  1  0.750  0.586  0.244  1.0
  O  O15  1  0.750  0.914  0.744  1.0
  O  O16  1  0.040  0.670  0.850  1.0
  O  O17  1  0.460  0.830  0.350  1.0
  O  O18  1  0.540  0.330  0.150  1.0
  O  O19  1  0.960  0.170  0.650  1.0
  O  O20  1  0.960  0.330  0.150  1.0
  O  O21  1  0.540  0.170  0.650  1.0
  O  O22  1  0.460  0.670  0.850  1.0
  O  O23  1  0.040  0.830  0.350  1.0
  O  O24  1  0.999  0.065  0.947  1.0
  O  O25  1  0.501  0.435  0.447  1.0
  O  O26  1  0.499  0.935  0.053  1.0
  O  O27  1  0.001  0.565  0.553  1.0
  O  O28  1  0.001  0.935  0.053  1.0
  O  O29  1  0.499  0.565  0.553  1.0
  O  O30  1  0.501  0.065  0.947  1.0
  O  O31  1  0.999  0.435  0.447  1.0
[/CIF]
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