The crystal structure described by Fe3PbPH6SO14 crystallizes in the trigonal R3m space group. Fe(1) is bonded to one O(3), one O(4), two equivalent O(5), and two equivalent O(6) atoms to form FeO6 octahedra that share corners with four equivalent Fe(1)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, and  a cornercorner with one S(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 45-53°. Pb(1) is bonded in a 6-coordinate geometry to three equivalent O(5) and three equivalent O(6) atoms. P(1) is bonded to one O(2) and three equivalent O(4) atoms to form PO4 tetrahedra that share corners with three equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(5) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(6) atom. S(1) is bonded to one O(1) and three equivalent O(3) atoms to form SO4 tetrahedra that share corners with three equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are six 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 P(1) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Fe(1) and one S(1) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Fe(1) and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to two equivalent Fe(1), one Pb(1), and one H(1) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to two equivalent Fe(1), one Pb(1), and one H(2) atom. is represented by the CIF card [CIF]
data_Fe3PH6PbSO14
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.110
_cell_length_b   7.110
_cell_length_c   7.110
_cell_angle_alpha   62.583
_cell_angle_beta   62.583
_cell_angle_gamma   62.583
_symmetry_Int_Tables_number   1
_cell_volume   268.762
_cell_formula_units_Z   1
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
  Fe  Fe0  1  0.008  0.008  0.498  1.0
  Fe  Fe1  1  0.498  0.008  0.008  1.0
  Fe  Fe2  1  0.008  0.498  0.008  1.0
  P  P3  1  0.314  0.314  0.314  1.0
  H  H4  1  0.694  0.290  0.694  1.0
  H  H5  1  0.694  0.694  0.290  1.0
  H  H6  1  0.290  0.694  0.694  1.0
  H  H7  1  0.314  0.707  0.314  1.0
  H  H8  1  0.314  0.314  0.707  1.0
  H  H9  1  0.707  0.314  0.314  1.0
  Pb  Pb10  1  0.998  0.998  0.998  1.0
  S  S11  1  0.693  0.693  0.693  1.0
  O  O12  1  0.606  0.606  0.606  1.0
  O  O13  1  0.405  0.405  0.405  1.0
  O  O14  1  0.832  0.502  0.832  1.0
  O  O15  1  0.832  0.832  0.502  1.0
  O  O16  1  0.502  0.832  0.832  1.0
  O  O17  1  0.167  0.511  0.167  1.0
  O  O18  1  0.167  0.167  0.511  1.0
  O  O19  1  0.511  0.167  0.167  1.0
  O  O20  1  0.745  0.124  0.745  1.0
  O  O21  1  0.745  0.745  0.124  1.0
  O  O22  1  0.124  0.745  0.745  1.0
  O  O23  1  0.260  0.875  0.260  1.0
  O  O24  1  0.260  0.260  0.875  1.0
  O  O25  1  0.875  0.260  0.260  1.0
[/CIF]
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The crystal structure described by Fe3PbPH6SO14 crystallizes in the trigonal R3m space group. Fe(1) is bonded to one O(3), one O(4), two equivalent O(5), and two equivalent O(6) atoms to form FeO6 octahedra that share corners with four equivalent Fe(1)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, and  a cornercorner with one S(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 45-53°. Pb(1) is bonded in a 6-coordinate geometry to three equivalent O(5) and three equivalent O(6) atoms. P(1) is bonded to one O(2) and three equivalent O(4) atoms to form PO4 tetrahedra that share corners with three equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(5) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(6) atom. S(1) is bonded to one O(1) and three equivalent O(3) atoms to form SO4 tetrahedra that share corners with three equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are six 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 P(1) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Fe(1) and one S(1) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Fe(1) and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to two equivalent Fe(1), one Pb(1), and one H(1) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to two equivalent Fe(1), one Pb(1), and one H(2) atom. is represented by the CIF card [CIF]
data_Fe3PH6PbSO14
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.110
_cell_length_b   7.110
_cell_length_c   7.110
_cell_angle_alpha   62.583
_cell_angle_beta   62.583
_cell_angle_gamma   62.583
_symmetry_Int_Tables_number   1
_cell_volume   268.762
_cell_formula_units_Z   1
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
  Fe  Fe0  1  0.008  0.008  0.498  1.0
  Fe  Fe1  1  0.498  0.008  0.008  1.0
  Fe  Fe2  1  0.008  0.498  0.008  1.0
  P  P3  1  0.314  0.314  0.314  1.0
  H  H4  1  0.694  0.290  0.694  1.0
  H  H5  1  0.694  0.694  0.290  1.0
  H  H6  1  0.290  0.694  0.694  1.0
  H  H7  1  0.314  0.707  0.314  1.0
  H  H8  1  0.314  0.314  0.707  1.0
  H  H9  1  0.707  0.314  0.314  1.0
  Pb  Pb10  1  0.998  0.998  0.998  1.0
  S  S11  1  0.693  0.693  0.693  1.0
  O  O12  1  0.606  0.606  0.606  1.0
  O  O13  1  0.405  0.405  0.405  1.0
  O  O14  1  0.832  0.502  0.832  1.0
  O  O15  1  0.832  0.832  0.502  1.0
  O  O16  1  0.502  0.832  0.832  1.0
  O  O17  1  0.167  0.511  0.167  1.0
  O  O18  1  0.167  0.167  0.511  1.0
  O  O19  1  0.511  0.167  0.167  1.0
  O  O20  1  0.745  0.124  0.745  1.0
  O  O21  1  0.745  0.745  0.124  1.0
  O  O22  1  0.124  0.745  0.745  1.0
  O  O23  1  0.260  0.875  0.260  1.0
  O  O24  1  0.260  0.260  0.875  1.0
  O  O25  1  0.875  0.260  0.260  1.0
[/CIF]
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