The material structure described by TlSO3F is Silicon tetrafluoride-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four 7440-28-0 atoms and four SO3F clusters. In each SO3F cluster, S(1) is bonded in a tetrahedral geometry to one O(1), two equivalent O(2), and one F(1) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one S(1) atom. In the second O site, O(2) is bonded in a single-bond geometry to one S(1) atom. F(1) is bonded in a single-bond geometry to one S(1) atom. is represented by the CIF card [CIF]
data_TlSO3F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.434
_cell_length_b   5.710
_cell_length_c   14.029
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   435.301
_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
  Tl  Tl0  1  0.957  0.250  0.867  1.0
  Tl  Tl1  1  0.457  0.250  0.633  1.0
  Tl  Tl2  1  0.043  0.750  0.133  1.0
  Tl  Tl3  1  0.543  0.750  0.367  1.0
  S  S4  1  0.421  0.750  0.872  1.0
  S  S5  1  0.921  0.750  0.628  1.0
  S  S6  1  0.579  0.250  0.128  1.0
  S  S7  1  0.079  0.250  0.372  1.0
  O  O8  1  0.177  0.750  0.916  1.0
  O  O9  1  0.677  0.750  0.584  1.0
  O  O10  1  0.823  0.250  0.084  1.0
  O  O11  1  0.323  0.250  0.416  1.0
  O  O12  1  0.488  0.966  0.824  1.0
  O  O13  1  0.988  0.534  0.676  1.0
  O  O14  1  0.512  0.466  0.176  1.0
  O  O15  1  0.012  0.034  0.324  1.0
  O  O16  1  0.512  0.034  0.176  1.0
  O  O17  1  0.012  0.466  0.324  1.0
  O  O18  1  0.488  0.534  0.824  1.0
  O  O19  1  0.988  0.966  0.676  1.0
  F  F20  1  0.604  0.750  0.965  1.0
  F  F21  1  0.104  0.750  0.535  1.0
  F  F22  1  0.396  0.250  0.035  1.0
  F  F23  1  0.896  0.250  0.465  1.0
[/CIF]
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The material structure described by TlSO3F is Silicon tetrafluoride-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four 7440-28-0 atoms and four SO3F clusters. In each SO3F cluster, S(1) is bonded in a tetrahedral geometry to one O(1), two equivalent O(2), and one F(1) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one S(1) atom. In the second O site, O(2) is bonded in a single-bond geometry to one S(1) atom. F(1) is bonded in a single-bond geometry to one S(1) atom. is represented by the CIF card [CIF]
data_TlSO3F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.434
_cell_length_b   5.710
_cell_length_c   14.029
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   435.301
_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
  Tl  Tl0  1  0.957  0.250  0.867  1.0
  Tl  Tl1  1  0.457  0.250  0.633  1.0
  Tl  Tl2  1  0.043  0.750  0.133  1.0
  Tl  Tl3  1  0.543  0.750  0.367  1.0
  S  S4  1  0.421  0.750  0.872  1.0
  S  S5  1  0.921  0.750  0.628  1.0
  S  S6  1  0.579  0.250  0.128  1.0
  S  S7  1  0.079  0.250  0.372  1.0
  O  O8  1  0.177  0.750  0.916  1.0
  O  O9  1  0.677  0.750  0.584  1.0
  O  O10  1  0.823  0.250  0.084  1.0
  O  O11  1  0.323  0.250  0.416  1.0
  O  O12  1  0.488  0.966  0.824  1.0
  O  O13  1  0.988  0.534  0.676  1.0
  O  O14  1  0.512  0.466  0.176  1.0
  O  O15  1  0.012  0.034  0.324  1.0
  O  O16  1  0.512  0.034  0.176  1.0
  O  O17  1  0.012  0.466  0.324  1.0
  O  O18  1  0.488  0.534  0.824  1.0
  O  O19  1  0.988  0.966  0.676  1.0
  F  F20  1  0.604  0.750  0.965  1.0
  F  F21  1  0.104  0.750  0.535  1.0
  F  F22  1  0.396  0.250  0.035  1.0
  F  F23  1  0.896  0.250  0.465  1.0
[/CIF]
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