The material structure described by Nb2Si2SO12 crystallizes in the monoclinic Cc space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(1), one O(2), one O(3), one O(7), one O(8), and one O(9) atom to form NbO6 octahedra that share corners with two equivalent Si(1)O4 tetrahedra, corners with two equivalent Si(2)O4 tetrahedra, and corners with two equivalent S(1)O4 tetrahedra. In the second Nb site, Nb(2) is bonded to one O(10), one O(11), one O(12), one O(4), one O(5), and one O(6) atom to form NbO6 octahedra that share corners with two equivalent Si(1)O4 tetrahedra, corners with two equivalent Si(2)O4 tetrahedra, and corners with two equivalent S(1)O4 tetrahedra. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(1), one O(10), one O(4), and one O(7) atom to form SiO4 tetrahedra that share corners with two equivalent Nb(1)O6 octahedra and corners with two equivalent Nb(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 20-31°. In the second Si site, Si(2) is bonded to one O(12), one O(3), one O(5), and one O(8) atom to form SiO4 tetrahedra that share corners with two equivalent Nb(1)O6 octahedra and corners with two equivalent Nb(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 18-26°. S(1) is bonded to one O(11), one O(2), one O(6), and one O(9) atom to form SO4 tetrahedra that share corners with two equivalent Nb(1)O6 octahedra and corners with two equivalent Nb(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-29°. There are twelve inequivalent O sites. In the first O site, O(7) is bonded in a bent 150 degrees geometry to one Nb(1) and one Si(1) atom. In the second O site, O(8) is bonded in a bent 150 degrees geometry to one Nb(1) and one Si(2) atom. In the third O site, O(9) is bonded in a bent 150 degrees geometry to one Nb(1) and one S(1) atom. In the fourth O site, O(10) is bonded in a bent 150 degrees geometry to one Nb(2) and one Si(1) atom. In the fifth O site, O(11) is bonded in a bent 150 degrees geometry to one Nb(2) and one S(1) atom. In the sixth O site, O(12) is bonded in a bent 150 degrees geometry to one Nb(2) and one Si(2) atom. In the seventh O site, O(1) is bonded in a bent 150 degrees geometry to one Nb(1) and one Si(1) atom. In the eighth O site, O(2) is bonded in a bent 150 degrees geometry to one Nb(1) and one S(1) atom. In the ninth O site, O(3) is bonded in a bent 150 degrees geometry to one Nb(1) and one Si(2) atom. In the tenth O site, O(4) is bonded in a bent 150 degrees geometry to one Nb(2) and one Si(1) atom. In the eleventh O site, O(5) is bonded in a bent 150 degrees geometry to one Nb(2) and one Si(2) atom. In the twelfth O site, O(6) is bonded in a bent 150 degrees geometry to one Nb(2) and one S(1) atom. is represented by the CIF card [CIF]
data_Nb2Si2SO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.923
_cell_length_b   8.935
_cell_length_c   9.208
_cell_angle_alpha   61.534
_cell_angle_beta   61.020
_cell_angle_gamma   60.046
_symmetry_Int_Tables_number   1
_cell_volume   529.057
_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
  Nb  Nb0  1  0.636  0.651  0.074  1.0
  Nb  Nb1  1  0.139  0.151  0.574  1.0
  Nb  Nb2  1  0.337  0.367  0.927  1.0
  Nb  Nb3  1  0.870  0.867  0.427  1.0
  O  O4  1  0.855  0.722  0.920  1.0
  O  O5  1  0.727  0.490  0.909  1.0
  O  O6  1  0.501  0.856  0.921  1.0
  O  O7  1  0.222  0.356  0.421  1.0
  O  O8  1  0.374  0.990  0.409  1.0
  O  O9  1  0.002  0.222  0.420  1.0
  O  O10  1  0.142  0.276  0.079  1.0
  O  O11  1  0.284  0.493  0.079  1.0
  O  O12  1  0.513  0.121  0.094  1.0
  O  O13  1  0.771  0.621  0.594  1.0
  O  O14  1  0.644  0.993  0.579  1.0
  O  O15  1  0.003  0.776  0.579  1.0
  O  O16  1  0.784  0.433  0.213  1.0
  O  O17  1  0.428  0.571  0.214  1.0
  O  O18  1  0.561  0.798  0.229  1.0
  O  O19  1  0.913  0.298  0.729  1.0
  O  O20  1  0.287  0.071  0.714  1.0
  O  O21  1  0.070  0.933  0.713  1.0
  O  O22  1  0.215  0.576  0.777  1.0
  O  O23  1  0.589  0.430  0.778  1.0
  O  O24  1  0.440  0.210  0.786  1.0
  O  O25  1  0.064  0.710  0.286  1.0
  O  O26  1  0.703  0.930  0.278  1.0
  O  O27  1  0.932  0.076  0.277  1.0
  S  S28  1  0.746  0.466  0.751  1.0
  S  S29  1  0.537  0.966  0.251  1.0
  Si  Si30  1  0.031  0.757  0.752  1.0
  Si  Si31  1  0.467  0.034  0.750  1.0
  Si  Si32  1  0.249  0.534  0.250  1.0
  Si  Si33  1  0.960  0.257  0.252  1.0
[/CIF]
.
The material structure described by Nb2Si2SO12 crystallizes in the monoclinic Cc space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(1), one O(2), one O(3), one O(7), one O(8), and one O(9) atom to form NbO6 octahedra that share corners with two equivalent Si(1)O4 tetrahedra, corners with two equivalent Si(2)O4 tetrahedra, and corners with two equivalent S(1)O4 tetrahedra. In the second Nb site, Nb(2) is bonded to one O(10), one O(11), one O(12), one O(4), one O(5), and one O(6) atom to form NbO6 octahedra that share corners with two equivalent Si(1)O4 tetrahedra, corners with two equivalent Si(2)O4 tetrahedra, and corners with two equivalent S(1)O4 tetrahedra. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(1), one O(10), one O(4), and one O(7) atom to form SiO4 tetrahedra that share corners with two equivalent Nb(1)O6 octahedra and corners with two equivalent Nb(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 20-31°. In the second Si site, Si(2) is bonded to one O(12), one O(3), one O(5), and one O(8) atom to form SiO4 tetrahedra that share corners with two equivalent Nb(1)O6 octahedra and corners with two equivalent Nb(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 18-26°. S(1) is bonded to one O(11), one O(2), one O(6), and one O(9) atom to form SO4 tetrahedra that share corners with two equivalent Nb(1)O6 octahedra and corners with two equivalent Nb(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-29°. There are twelve inequivalent O sites. In the first O site, O(7) is bonded in a bent 150 degrees geometry to one Nb(1) and one Si(1) atom. In the second O site, O(8) is bonded in a bent 150 degrees geometry to one Nb(1) and one Si(2) atom. In the third O site, O(9) is bonded in a bent 150 degrees geometry to one Nb(1) and one S(1) atom. In the fourth O site, O(10) is bonded in a bent 150 degrees geometry to one Nb(2) and one Si(1) atom. In the fifth O site, O(11) is bonded in a bent 150 degrees geometry to one Nb(2) and one S(1) atom. In the sixth O site, O(12) is bonded in a bent 150 degrees geometry to one Nb(2) and one Si(2) atom. In the seventh O site, O(1) is bonded in a bent 150 degrees geometry to one Nb(1) and one Si(1) atom. In the eighth O site, O(2) is bonded in a bent 150 degrees geometry to one Nb(1) and one S(1) atom. In the ninth O site, O(3) is bonded in a bent 150 degrees geometry to one Nb(1) and one Si(2) atom. In the tenth O site, O(4) is bonded in a bent 150 degrees geometry to one Nb(2) and one Si(1) atom. In the eleventh O site, O(5) is bonded in a bent 150 degrees geometry to one Nb(2) and one Si(2) atom. In the twelfth O site, O(6) is bonded in a bent 150 degrees geometry to one Nb(2) and one S(1) atom. is represented by the CIF card [CIF]
data_Nb2Si2SO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.923
_cell_length_b   8.935
_cell_length_c   9.208
_cell_angle_alpha   61.534
_cell_angle_beta   61.020
_cell_angle_gamma   60.046
_symmetry_Int_Tables_number   1
_cell_volume   529.057
_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
  Nb  Nb0  1  0.636  0.651  0.074  1.0
  Nb  Nb1  1  0.139  0.151  0.574  1.0
  Nb  Nb2  1  0.337  0.367  0.927  1.0
  Nb  Nb3  1  0.870  0.867  0.427  1.0
  O  O4  1  0.855  0.722  0.920  1.0
  O  O5  1  0.727  0.490  0.909  1.0
  O  O6  1  0.501  0.856  0.921  1.0
  O  O7  1  0.222  0.356  0.421  1.0
  O  O8  1  0.374  0.990  0.409  1.0
  O  O9  1  0.002  0.222  0.420  1.0
  O  O10  1  0.142  0.276  0.079  1.0
  O  O11  1  0.284  0.493  0.079  1.0
  O  O12  1  0.513  0.121  0.094  1.0
  O  O13  1  0.771  0.621  0.594  1.0
  O  O14  1  0.644  0.993  0.579  1.0
  O  O15  1  0.003  0.776  0.579  1.0
  O  O16  1  0.784  0.433  0.213  1.0
  O  O17  1  0.428  0.571  0.214  1.0
  O  O18  1  0.561  0.798  0.229  1.0
  O  O19  1  0.913  0.298  0.729  1.0
  O  O20  1  0.287  0.071  0.714  1.0
  O  O21  1  0.070  0.933  0.713  1.0
  O  O22  1  0.215  0.576  0.777  1.0
  O  O23  1  0.589  0.430  0.778  1.0
  O  O24  1  0.440  0.210  0.786  1.0
  O  O25  1  0.064  0.710  0.286  1.0
  O  O26  1  0.703  0.930  0.278  1.0
  O  O27  1  0.932  0.076  0.277  1.0
  S  S28  1  0.746  0.466  0.751  1.0
  S  S29  1  0.537  0.966  0.251  1.0
  Si  Si30  1  0.031  0.757  0.752  1.0
  Si  Si31  1  0.467  0.034  0.750  1.0
  Si  Si32  1  0.249  0.534  0.250  1.0
  Si  Si33  1  0.960  0.257  0.252  1.0
[/CIF]
.