The material structure described by NbInP2SO12 crystallizes in the monoclinic Cc space group. Nb(1) 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 P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with two equivalent S(1)O4 tetrahedra. In(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 InO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with two equivalent S(1)O4 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(10), one O(4), and one O(7) atom to form PO4 tetrahedra that share corners with two equivalent Nb(1)O6 octahedra and corners with two equivalent In(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-30°. In the second P site, P(2) is bonded to one O(12), one O(3), one O(5), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Nb(1)O6 octahedra and corners with two equivalent In(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 20-27°. 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 In(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-29°. There are twelve inequivalent O sites. In the first O site, O(7) is bonded in a bent 150 degrees geometry to one In(1) and one P(1) atom. In the second O site, O(8) is bonded in a bent 150 degrees geometry to one In(1) and one P(2) atom. In the third O site, O(9) is bonded in a bent 150 degrees geometry to one In(1) and one S(1) atom. In the fourth O site, O(10) is bonded in a bent 150 degrees geometry to one Nb(1) and one P(1) atom. In the fifth O site, O(11) is bonded in a bent 150 degrees geometry to one Nb(1) and one S(1) atom. In the sixth O site, O(12) is bonded in a bent 150 degrees geometry to one Nb(1) and one P(2) atom. In the seventh O site, O(1) is bonded in a bent 150 degrees geometry to one In(1) and one P(1) atom. In the eighth O site, O(2) is bonded in a bent 150 degrees geometry to one In(1) and one S(1) atom. In the ninth O site, O(3) is bonded in a bent 150 degrees geometry to one In(1) and one P(2) atom. In the tenth O site, O(4) is bonded in a bent 150 degrees geometry to one Nb(1) and one P(1) atom. In the eleventh O site, O(5) is bonded in a bent 150 degrees geometry to one Nb(1) and one P(2) atom. In the twelfth O site, O(6) is bonded in a bent 150 degrees geometry to one Nb(1) and one S(1) atom. is represented by the CIF file [CIF]
data_NbInP2SO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.875
_cell_length_b   8.904
_cell_length_c   9.170
_cell_angle_alpha   61.560
_cell_angle_beta   61.057
_cell_angle_gamma   60.108
_symmetry_Int_Tables_number   1
_cell_volume   522.708
_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
  In  In0  1  0.642  0.646  0.065  1.0
  In  In1  1  0.147  0.146  0.565  1.0
  Nb  Nb2  1  0.344  0.364  0.926  1.0
  Nb  Nb3  1  0.865  0.864  0.426  1.0
  O  O4  1  0.875  0.723  0.915  1.0
  O  O5  1  0.722  0.484  0.909  1.0
  O  O6  1  0.487  0.876  0.915  1.0
  O  O7  1  0.222  0.376  0.415  1.0
  O  O8  1  0.385  0.984  0.409  1.0
  O  O9  1  0.988  0.223  0.415  1.0
  O  O10  1  0.139  0.273  0.086  1.0
  O  O11  1  0.272  0.498  0.087  1.0
  O  O12  1  0.513  0.127  0.094  1.0
  O  O13  1  0.766  0.627  0.594  1.0
  O  O14  1  0.642  0.998  0.587  1.0
  O  O15  1  0.002  0.773  0.586  1.0
  O  O16  1  0.791  0.409  0.219  1.0
  O  O17  1  0.405  0.582  0.220  1.0
  O  O18  1  0.579  0.796  0.226  1.0
  O  O19  1  0.898  0.296  0.726  1.0
  O  O20  1  0.293  0.082  0.720  1.0
  O  O21  1  0.080  0.909  0.719  1.0
  O  O22  1  0.209  0.570  0.777  1.0
  O  O23  1  0.573  0.442  0.776  1.0
  O  O24  1  0.445  0.207  0.783  1.0
  O  O25  1  0.064  0.707  0.283  1.0
  O  O26  1  0.709  0.942  0.276  1.0
  O  O27  1  0.944  0.070  0.277  1.0
  P  P28  1  0.034  0.753  0.751  1.0
  P  P29  1  0.465  0.036  0.752  1.0
  P  P30  1  0.248  0.536  0.252  1.0
  P  P31  1  0.962  0.253  0.251  1.0
  S  S32  1  0.745  0.464  0.749  1.0
  S  S33  1  0.542  0.964  0.249  1.0
[/CIF]
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The material structure described by NbInP2SO12 crystallizes in the monoclinic Cc space group. Nb(1) 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 P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with two equivalent S(1)O4 tetrahedra. In(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 InO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with two equivalent S(1)O4 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(10), one O(4), and one O(7) atom to form PO4 tetrahedra that share corners with two equivalent Nb(1)O6 octahedra and corners with two equivalent In(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-30°. In the second P site, P(2) is bonded to one O(12), one O(3), one O(5), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Nb(1)O6 octahedra and corners with two equivalent In(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 20-27°. 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 In(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-29°. There are twelve inequivalent O sites. In the first O site, O(7) is bonded in a bent 150 degrees geometry to one In(1) and one P(1) atom. In the second O site, O(8) is bonded in a bent 150 degrees geometry to one In(1) and one P(2) atom. In the third O site, O(9) is bonded in a bent 150 degrees geometry to one In(1) and one S(1) atom. In the fourth O site, O(10) is bonded in a bent 150 degrees geometry to one Nb(1) and one P(1) atom. In the fifth O site, O(11) is bonded in a bent 150 degrees geometry to one Nb(1) and one S(1) atom. In the sixth O site, O(12) is bonded in a bent 150 degrees geometry to one Nb(1) and one P(2) atom. In the seventh O site, O(1) is bonded in a bent 150 degrees geometry to one In(1) and one P(1) atom. In the eighth O site, O(2) is bonded in a bent 150 degrees geometry to one In(1) and one S(1) atom. In the ninth O site, O(3) is bonded in a bent 150 degrees geometry to one In(1) and one P(2) atom. In the tenth O site, O(4) is bonded in a bent 150 degrees geometry to one Nb(1) and one P(1) atom. In the eleventh O site, O(5) is bonded in a bent 150 degrees geometry to one Nb(1) and one P(2) atom. In the twelfth O site, O(6) is bonded in a bent 150 degrees geometry to one Nb(1) and one S(1) atom. is represented by the CIF file [CIF]
data_NbInP2SO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.875
_cell_length_b   8.904
_cell_length_c   9.170
_cell_angle_alpha   61.560
_cell_angle_beta   61.057
_cell_angle_gamma   60.108
_symmetry_Int_Tables_number   1
_cell_volume   522.708
_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
  In  In0  1  0.642  0.646  0.065  1.0
  In  In1  1  0.147  0.146  0.565  1.0
  Nb  Nb2  1  0.344  0.364  0.926  1.0
  Nb  Nb3  1  0.865  0.864  0.426  1.0
  O  O4  1  0.875  0.723  0.915  1.0
  O  O5  1  0.722  0.484  0.909  1.0
  O  O6  1  0.487  0.876  0.915  1.0
  O  O7  1  0.222  0.376  0.415  1.0
  O  O8  1  0.385  0.984  0.409  1.0
  O  O9  1  0.988  0.223  0.415  1.0
  O  O10  1  0.139  0.273  0.086  1.0
  O  O11  1  0.272  0.498  0.087  1.0
  O  O12  1  0.513  0.127  0.094  1.0
  O  O13  1  0.766  0.627  0.594  1.0
  O  O14  1  0.642  0.998  0.587  1.0
  O  O15  1  0.002  0.773  0.586  1.0
  O  O16  1  0.791  0.409  0.219  1.0
  O  O17  1  0.405  0.582  0.220  1.0
  O  O18  1  0.579  0.796  0.226  1.0
  O  O19  1  0.898  0.296  0.726  1.0
  O  O20  1  0.293  0.082  0.720  1.0
  O  O21  1  0.080  0.909  0.719  1.0
  O  O22  1  0.209  0.570  0.777  1.0
  O  O23  1  0.573  0.442  0.776  1.0
  O  O24  1  0.445  0.207  0.783  1.0
  O  O25  1  0.064  0.707  0.283  1.0
  O  O26  1  0.709  0.942  0.276  1.0
  O  O27  1  0.944  0.070  0.277  1.0
  P  P28  1  0.034  0.753  0.751  1.0
  P  P29  1  0.465  0.036  0.752  1.0
  P  P30  1  0.248  0.536  0.252  1.0
  P  P31  1  0.962  0.253  0.251  1.0
  S  S32  1  0.745  0.464  0.749  1.0
  S  S33  1  0.542  0.964  0.249  1.0
[/CIF]
.