The material described by ScNbP2SO12 crystallizes in the monoclinic Cc space group. Sc(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 ScO6 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. 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. 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 Sc(1)O6 octahedra and corners with two equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-30°. 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 Sc(1)O6 octahedra and corners with two equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-28°. 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 Sc(1)O6 octahedra and corners with two equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-27°. There are twelve inequivalent O sites. In the first O site, O(7) is bonded in a bent 150 degrees geometry to one Sc(1) and one P(1) atom. In the second O site, O(8) is bonded in a bent 150 degrees geometry to one Sc(1) and one P(2) atom. In the third O site, O(9) is bonded in a bent 150 degrees geometry to one Sc(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 Sc(1) and one P(1) atom. In the eighth O site, O(2) is bonded in a bent 150 degrees geometry to one Sc(1) and one S(1) atom. In the ninth O site, O(3) is bonded in a bent 150 degrees geometry to one Sc(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_ScNbP2SO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.832
_cell_length_b   8.847
_cell_length_c   9.131
_cell_angle_alpha   61.544
_cell_angle_beta   61.078
_cell_angle_gamma   60.055
_symmetry_Int_Tables_number   1
_cell_volume   514.518
_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  0.344  0.363  0.929  1.0
  Nb  Nb1  1  0.864  0.863  0.429  1.0
  O  O2  1  0.871  0.722  0.913  1.0
  O  O3  1  0.723  0.490  0.908  1.0
  O  O4  1  0.494  0.871  0.913  1.0
  O  O5  1  0.221  0.371  0.413  1.0
  O  O6  1  0.379  0.990  0.408  1.0
  O  O7  1  0.994  0.222  0.413  1.0
  O  O8  1  0.138  0.273  0.085  1.0
  O  O9  1  0.274  0.501  0.086  1.0
  O  O10  1  0.512  0.127  0.093  1.0
  O  O11  1  0.769  0.627  0.593  1.0
  O  O12  1  0.640  0.001  0.586  1.0
  O  O13  1  0.005  0.773  0.585  1.0
  O  O14  1  0.792  0.415  0.219  1.0
  O  O15  1  0.412  0.574  0.219  1.0
  O  O16  1  0.570  0.798  0.225  1.0
  O  O17  1  0.907  0.298  0.725  1.0
  O  O18  1  0.294  0.074  0.719  1.0
  O  O19  1  0.074  0.915  0.719  1.0
  O  O20  1  0.210  0.574  0.778  1.0
  O  O21  1  0.579  0.437  0.777  1.0
  O  O22  1  0.439  0.209  0.783  1.0
  O  O23  1  0.070  0.709  0.283  1.0
  O  O24  1  0.707  0.937  0.277  1.0
  O  O25  1  0.938  0.074  0.278  1.0
  P  P26  1  0.033  0.754  0.753  1.0
  P  P27  1  0.463  0.034  0.753  1.0
  P  P28  1  0.250  0.534  0.253  1.0
  P  P29  1  0.960  0.254  0.253  1.0
  S  S30  1  0.748  0.463  0.751  1.0
  S  S31  1  0.538  0.963  0.251  1.0
  Sc  Sc32  1  0.641  0.647  0.067  1.0
  Sc  Sc33  1  0.146  0.147  0.567  1.0
[/CIF]
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The material described by ScNbP2SO12 crystallizes in the monoclinic Cc space group. Sc(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 ScO6 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. 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. 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 Sc(1)O6 octahedra and corners with two equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-30°. 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 Sc(1)O6 octahedra and corners with two equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-28°. 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 Sc(1)O6 octahedra and corners with two equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-27°. There are twelve inequivalent O sites. In the first O site, O(7) is bonded in a bent 150 degrees geometry to one Sc(1) and one P(1) atom. In the second O site, O(8) is bonded in a bent 150 degrees geometry to one Sc(1) and one P(2) atom. In the third O site, O(9) is bonded in a bent 150 degrees geometry to one Sc(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 Sc(1) and one P(1) atom. In the eighth O site, O(2) is bonded in a bent 150 degrees geometry to one Sc(1) and one S(1) atom. In the ninth O site, O(3) is bonded in a bent 150 degrees geometry to one Sc(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_ScNbP2SO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.832
_cell_length_b   8.847
_cell_length_c   9.131
_cell_angle_alpha   61.544
_cell_angle_beta   61.078
_cell_angle_gamma   60.055
_symmetry_Int_Tables_number   1
_cell_volume   514.518
_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  0.344  0.363  0.929  1.0
  Nb  Nb1  1  0.864  0.863  0.429  1.0
  O  O2  1  0.871  0.722  0.913  1.0
  O  O3  1  0.723  0.490  0.908  1.0
  O  O4  1  0.494  0.871  0.913  1.0
  O  O5  1  0.221  0.371  0.413  1.0
  O  O6  1  0.379  0.990  0.408  1.0
  O  O7  1  0.994  0.222  0.413  1.0
  O  O8  1  0.138  0.273  0.085  1.0
  O  O9  1  0.274  0.501  0.086  1.0
  O  O10  1  0.512  0.127  0.093  1.0
  O  O11  1  0.769  0.627  0.593  1.0
  O  O12  1  0.640  0.001  0.586  1.0
  O  O13  1  0.005  0.773  0.585  1.0
  O  O14  1  0.792  0.415  0.219  1.0
  O  O15  1  0.412  0.574  0.219  1.0
  O  O16  1  0.570  0.798  0.225  1.0
  O  O17  1  0.907  0.298  0.725  1.0
  O  O18  1  0.294  0.074  0.719  1.0
  O  O19  1  0.074  0.915  0.719  1.0
  O  O20  1  0.210  0.574  0.778  1.0
  O  O21  1  0.579  0.437  0.777  1.0
  O  O22  1  0.439  0.209  0.783  1.0
  O  O23  1  0.070  0.709  0.283  1.0
  O  O24  1  0.707  0.937  0.277  1.0
  O  O25  1  0.938  0.074  0.278  1.0
  P  P26  1  0.033  0.754  0.753  1.0
  P  P27  1  0.463  0.034  0.753  1.0
  P  P28  1  0.250  0.534  0.253  1.0
  P  P29  1  0.960  0.254  0.253  1.0
  S  S30  1  0.748  0.463  0.751  1.0
  S  S31  1  0.538  0.963  0.251  1.0
  Sc  Sc32  1  0.641  0.647  0.067  1.0
  Sc  Sc33  1  0.146  0.147  0.567  1.0
[/CIF]
.