The material described by NaTiInP2SO12 crystallizes in the monoclinic Cc space group. Na(1) is bonded in a distorted hexagonal planar geometry to one O(10), one O(11), one O(12), one O(7), one O(8), and one O(9) atom. Ti(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 TiO6 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(10), one O(11), one O(12), one O(4), one O(5), and one O(6) 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 Ti(1)O6 octahedra and corners with two equivalent In(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 19-38°. 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 Ti(1)O6 octahedra and corners with two equivalent In(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 22-36°. 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 Ti(1)O6 octahedra and corners with two equivalent In(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-38°. There are twelve inequivalent O sites. In the first O site, O(6) is bonded in a bent 150 degrees geometry to one In(1) and one S(1) atom. In the second O site, O(7) is bonded in a 3-coordinate geometry to one Na(1), one Ti(1), and one P(1) atom. In the third O site, O(8) is bonded in a 3-coordinate geometry to one Na(1), one Ti(1), and one P(2) atom. In the fourth O site, O(9) is bonded in a 3-coordinate geometry to one Na(1), one Ti(1), and one S(1) atom. In the fifth O site, O(10) is bonded in a 3-coordinate geometry to one Na(1), one In(1), and one P(1) atom. In the sixth O site, O(11) is bonded in a 3-coordinate geometry to one Na(1), one In(1), and one S(1) atom. In the seventh O site, O(12) is bonded in a 3-coordinate geometry to one Na(1), one In(1), and one P(2) atom. In the eighth O site, O(1) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(1) atom. In the ninth O site, O(2) is bonded in a bent 150 degrees geometry to one Ti(1) and one S(1) atom. In the tenth O site, O(3) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(2) atom. In the eleventh O site, O(4) is bonded in a bent 150 degrees geometry to one In(1) and one P(1) atom. In the twelfth O site, O(5) is bonded in a bent 150 degrees geometry to one In(1) and one P(2) atom. is represented by the CIF file [CIF]
data_NaTiInP2SO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.740
_cell_length_b   8.771
_cell_length_c   9.045
_cell_angle_alpha   118.538
_cell_angle_beta   90.000
_cell_angle_gamma   119.882
_symmetry_Int_Tables_number   1
_cell_volume   501.711
_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  0.643  0.301  0.945  1.0
  In  In1  1  0.158  0.301  0.445  1.0
  Na  Na2  1  0.485  0.996  0.504  1.0
  Na  Na3  1  0.011  0.996  0.004  1.0
  O  O4  1  0.501  0.634  0.913  1.0
  O  O5  1  0.124  0.400  0.910  1.0
  O  O6  1  0.277  0.779  0.915  1.0
  O  O7  1  0.002  0.779  0.415  1.0
  O  O8  1  0.776  0.400  0.410  1.0
  O  O9  1  0.633  0.634  0.413  1.0
  O  O10  1  0.475  0.359  0.083  1.0
  O  O11  1  0.886  0.598  0.081  1.0
  O  O12  1  0.721  0.198  0.088  1.0
  O  O13  1  0.976  0.198  0.588  1.0
  O  O14  1  0.212  0.598  0.581  1.0
  O  O15  1  0.384  0.359  0.583  1.0
  O  O16  1  0.452  0.673  0.230  1.0
  O  O17  1  0.225  0.788  0.231  1.0
  O  O18  1  0.572  0.024  0.239  1.0
  O  O19  1  0.952  0.024  0.739  1.0
  O  O20  1  0.063  0.788  0.731  1.0
  O  O21  1  0.721  0.673  0.730  1.0
  O  O22  1  0.593  0.368  0.765  1.0
  O  O23  1  0.786  0.183  0.769  1.0
  O  O24  1  0.410  0.983  0.766  1.0
  O  O25  1  0.073  0.983  0.266  1.0
  O  O26  1  0.897  0.183  0.269  1.0
  O  O27  1  0.275  0.368  0.265  1.0
  P  P28  1  0.549  0.509  0.750  1.0
  P  P29  1  0.242  0.788  0.749  1.0
  P  P30  1  0.046  0.788  0.249  1.0
  P  P31  1  0.460  0.509  0.250  1.0
  S  S32  1  0.962  0.206  0.753  1.0
  S  S33  1  0.744  0.206  0.253  1.0
  Ti  Ti34  1  0.358  0.713  0.060  1.0
  Ti  Ti35  1  0.854  0.713  0.560  1.0
[/CIF]
.
The material described by NaTiInP2SO12 crystallizes in the monoclinic Cc space group. Na(1) is bonded in a distorted hexagonal planar geometry to one O(10), one O(11), one O(12), one O(7), one O(8), and one O(9) atom. Ti(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 TiO6 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(10), one O(11), one O(12), one O(4), one O(5), and one O(6) 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 Ti(1)O6 octahedra and corners with two equivalent In(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 19-38°. 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 Ti(1)O6 octahedra and corners with two equivalent In(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 22-36°. 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 Ti(1)O6 octahedra and corners with two equivalent In(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-38°. There are twelve inequivalent O sites. In the first O site, O(6) is bonded in a bent 150 degrees geometry to one In(1) and one S(1) atom. In the second O site, O(7) is bonded in a 3-coordinate geometry to one Na(1), one Ti(1), and one P(1) atom. In the third O site, O(8) is bonded in a 3-coordinate geometry to one Na(1), one Ti(1), and one P(2) atom. In the fourth O site, O(9) is bonded in a 3-coordinate geometry to one Na(1), one Ti(1), and one S(1) atom. In the fifth O site, O(10) is bonded in a 3-coordinate geometry to one Na(1), one In(1), and one P(1) atom. In the sixth O site, O(11) is bonded in a 3-coordinate geometry to one Na(1), one In(1), and one S(1) atom. In the seventh O site, O(12) is bonded in a 3-coordinate geometry to one Na(1), one In(1), and one P(2) atom. In the eighth O site, O(1) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(1) atom. In the ninth O site, O(2) is bonded in a bent 150 degrees geometry to one Ti(1) and one S(1) atom. In the tenth O site, O(3) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(2) atom. In the eleventh O site, O(4) is bonded in a bent 150 degrees geometry to one In(1) and one P(1) atom. In the twelfth O site, O(5) is bonded in a bent 150 degrees geometry to one In(1) and one P(2) atom. is represented by the CIF file [CIF]
data_NaTiInP2SO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.740
_cell_length_b   8.771
_cell_length_c   9.045
_cell_angle_alpha   118.538
_cell_angle_beta   90.000
_cell_angle_gamma   119.882
_symmetry_Int_Tables_number   1
_cell_volume   501.711
_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  0.643  0.301  0.945  1.0
  In  In1  1  0.158  0.301  0.445  1.0
  Na  Na2  1  0.485  0.996  0.504  1.0
  Na  Na3  1  0.011  0.996  0.004  1.0
  O  O4  1  0.501  0.634  0.913  1.0
  O  O5  1  0.124  0.400  0.910  1.0
  O  O6  1  0.277  0.779  0.915  1.0
  O  O7  1  0.002  0.779  0.415  1.0
  O  O8  1  0.776  0.400  0.410  1.0
  O  O9  1  0.633  0.634  0.413  1.0
  O  O10  1  0.475  0.359  0.083  1.0
  O  O11  1  0.886  0.598  0.081  1.0
  O  O12  1  0.721  0.198  0.088  1.0
  O  O13  1  0.976  0.198  0.588  1.0
  O  O14  1  0.212  0.598  0.581  1.0
  O  O15  1  0.384  0.359  0.583  1.0
  O  O16  1  0.452  0.673  0.230  1.0
  O  O17  1  0.225  0.788  0.231  1.0
  O  O18  1  0.572  0.024  0.239  1.0
  O  O19  1  0.952  0.024  0.739  1.0
  O  O20  1  0.063  0.788  0.731  1.0
  O  O21  1  0.721  0.673  0.730  1.0
  O  O22  1  0.593  0.368  0.765  1.0
  O  O23  1  0.786  0.183  0.769  1.0
  O  O24  1  0.410  0.983  0.766  1.0
  O  O25  1  0.073  0.983  0.266  1.0
  O  O26  1  0.897  0.183  0.269  1.0
  O  O27  1  0.275  0.368  0.265  1.0
  P  P28  1  0.549  0.509  0.750  1.0
  P  P29  1  0.242  0.788  0.749  1.0
  P  P30  1  0.046  0.788  0.249  1.0
  P  P31  1  0.460  0.509  0.250  1.0
  S  S32  1  0.962  0.206  0.753  1.0
  S  S33  1  0.744  0.206  0.253  1.0
  Ti  Ti34  1  0.358  0.713  0.060  1.0
  Ti  Ti35  1  0.854  0.713  0.560  1.0
[/CIF]
.