The material described by Pb4P2SO12 crystallizes in the tetragonal I-42d space group. Pb(1) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. P(1) is bonded in a tetrahedral geometry to two equivalent O(1) and two equivalent O(3) atoms. S(1) is bonded in a tetrahedral geometry to four equivalent O(2) atoms. There are three inequivalent O sites. In the first O site, O(2) is bonded in a distorted single-bond geometry to two equivalent Pb(1) and one S(1) atom. In the second O site, O(3) is bonded in a distorted single-bond geometry to two equivalent Pb(1) and one P(1) atom. In the third O site, O(1) is bonded in a distorted single-bond geometry to two equivalent Pb(1) and one P(1) atom. is represented by the CIF card [CIF]
data_P2Pb4SO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.245
_cell_length_b   9.245
_cell_length_c   9.245
_cell_angle_alpha   109.662
_cell_angle_beta   109.662
_cell_angle_gamma   109.090
_symmetry_Int_Tables_number   1
_cell_volume   608.241
_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
  P  P0  1  0.375  0.501  0.626  1.0
  P  P1  1  0.875  0.749  0.374  1.0
  P  P2  1  0.499  0.125  0.874  1.0
  P  P3  1  0.251  0.625  0.126  1.0
  Pb  Pb4  1  0.982  0.389  0.250  1.0
  Pb  Pb5  1  0.138  0.731  0.750  1.0
  Pb  Pb6  1  0.612  0.861  0.093  1.0
  Pb  Pb7  1  0.768  0.519  0.907  1.0
  Pb  Pb8  1  0.139  0.232  0.750  1.0
  Pb  Pb9  1  0.481  0.388  0.250  1.0
  Pb  Pb10  1  0.611  0.862  0.593  1.0
  Pb  Pb11  1  0.269  0.018  0.407  1.0
  S  S12  1  0.750  0.250  0.500  1.0
  S  S13  1  0.000  0.000  0.000  1.0
  O  O14  1  0.690  0.286  0.009  1.0
  O  O15  1  0.277  0.681  0.991  1.0
  O  O16  1  0.473  0.964  0.904  1.0
  O  O17  1  0.060  0.569  0.096  1.0
  O  O18  1  0.036  0.940  0.509  1.0
  O  O19  1  0.431  0.527  0.491  1.0
  O  O20  1  0.714  0.723  0.404  1.0
  O  O21  1  0.319  0.310  0.596  1.0
  O  O22  1  0.880  0.433  0.655  1.0
  O  O23  1  0.870  0.024  0.052  1.0
  O  O24  1  0.778  0.226  0.345  1.0
  O  O25  1  0.972  0.817  0.948  1.0
  O  O26  1  0.385  0.786  0.317  1.0
  O  O27  1  0.365  0.182  0.901  1.0
  O  O28  1  0.281  0.464  0.099  1.0
  O  O29  1  0.469  0.068  0.683  1.0
  O  O30  1  0.536  0.635  0.817  1.0
  O  O31  1  0.932  0.615  0.401  1.0
  O  O32  1  0.214  0.531  0.599  1.0
  O  O33  1  0.818  0.719  0.183  1.0
  O  O34  1  0.183  0.130  0.155  1.0
  O  O35  1  0.774  0.120  0.552  1.0
  O  O36  1  0.976  0.028  0.845  1.0
  O  O37  1  0.567  0.222  0.448  1.0
[/CIF]
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The material described by Pb4P2SO12 crystallizes in the tetragonal I-42d space group. Pb(1) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. P(1) is bonded in a tetrahedral geometry to two equivalent O(1) and two equivalent O(3) atoms. S(1) is bonded in a tetrahedral geometry to four equivalent O(2) atoms. There are three inequivalent O sites. In the first O site, O(2) is bonded in a distorted single-bond geometry to two equivalent Pb(1) and one S(1) atom. In the second O site, O(3) is bonded in a distorted single-bond geometry to two equivalent Pb(1) and one P(1) atom. In the third O site, O(1) is bonded in a distorted single-bond geometry to two equivalent Pb(1) and one P(1) atom. is represented by the CIF card [CIF]
data_P2Pb4SO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.245
_cell_length_b   9.245
_cell_length_c   9.245
_cell_angle_alpha   109.662
_cell_angle_beta   109.662
_cell_angle_gamma   109.090
_symmetry_Int_Tables_number   1
_cell_volume   608.241
_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
  P  P0  1  0.375  0.501  0.626  1.0
  P  P1  1  0.875  0.749  0.374  1.0
  P  P2  1  0.499  0.125  0.874  1.0
  P  P3  1  0.251  0.625  0.126  1.0
  Pb  Pb4  1  0.982  0.389  0.250  1.0
  Pb  Pb5  1  0.138  0.731  0.750  1.0
  Pb  Pb6  1  0.612  0.861  0.093  1.0
  Pb  Pb7  1  0.768  0.519  0.907  1.0
  Pb  Pb8  1  0.139  0.232  0.750  1.0
  Pb  Pb9  1  0.481  0.388  0.250  1.0
  Pb  Pb10  1  0.611  0.862  0.593  1.0
  Pb  Pb11  1  0.269  0.018  0.407  1.0
  S  S12  1  0.750  0.250  0.500  1.0
  S  S13  1  0.000  0.000  0.000  1.0
  O  O14  1  0.690  0.286  0.009  1.0
  O  O15  1  0.277  0.681  0.991  1.0
  O  O16  1  0.473  0.964  0.904  1.0
  O  O17  1  0.060  0.569  0.096  1.0
  O  O18  1  0.036  0.940  0.509  1.0
  O  O19  1  0.431  0.527  0.491  1.0
  O  O20  1  0.714  0.723  0.404  1.0
  O  O21  1  0.319  0.310  0.596  1.0
  O  O22  1  0.880  0.433  0.655  1.0
  O  O23  1  0.870  0.024  0.052  1.0
  O  O24  1  0.778  0.226  0.345  1.0
  O  O25  1  0.972  0.817  0.948  1.0
  O  O26  1  0.385  0.786  0.317  1.0
  O  O27  1  0.365  0.182  0.901  1.0
  O  O28  1  0.281  0.464  0.099  1.0
  O  O29  1  0.469  0.068  0.683  1.0
  O  O30  1  0.536  0.635  0.817  1.0
  O  O31  1  0.932  0.615  0.401  1.0
  O  O32  1  0.214  0.531  0.599  1.0
  O  O33  1  0.818  0.719  0.183  1.0
  O  O34  1  0.183  0.130  0.155  1.0
  O  O35  1  0.774  0.120  0.552  1.0
  O  O36  1  0.976  0.028  0.845  1.0
  O  O37  1  0.567  0.222  0.448  1.0
[/CIF]
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