The crystal structure described by Na3CaScP2SO12 crystallizes in the monoclinic Cc space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded in a 7-coordinate geometry to one O(1), one O(11), one O(12), one O(5), one O(6), one O(7), and one O(9) atom. In the second Na site, Na(2) is bonded in a 7-coordinate geometry to one O(10), one O(12), one O(3), one O(8), one O(9), and two equivalent O(4) atoms. In the third Na site, Na(3) 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. Ca(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 CaO6 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. Sc(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 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. 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 Ca(1)O6 octahedra and corners with two equivalent Sc(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 27-41°. 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 Ca(1)O6 octahedra and corners with two equivalent Sc(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 18-41°. 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 Ca(1)O6 octahedra and corners with two equivalent Sc(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-35°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Na(1), one Ca(1), and one P(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Ca(1) and one S(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Na(2), one Ca(1), and one P(2) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to two equivalent Na(2), one Sc(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to one Na(1), one Sc(1), and one P(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Na(1), one Sc(1), and one S(1) atom. In the seventh O site, O(7) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Na(3), one Ca(1), and one P(1) atom. In the eighth O site, O(8) is bonded in a distorted rectangular see-saw-like geometry to one Na(2), one Na(3), one Ca(1), and one P(2) atom. In the ninth O site, O(9) is bonded in a 5-coordinate geometry to one Na(1), one Na(2), one Na(3), one Ca(1), and one S(1) atom. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one Na(2), one Na(3), one Sc(1), and one P(1) atom. In the eleventh O site, O(11) is bonded in a 4-coordinate geometry to one Na(1), one Na(3), one Sc(1), and one S(1) atom. In the twelfth O site, O(12) is bonded in a 5-coordinate geometry to one Na(1), one Na(2), one Na(3), one Sc(1), and one P(2) atom. is represented by the CIF file [CIF]
data_Na3CaScP2SO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.230
_cell_length_b   9.230
_cell_length_c   9.329
_cell_angle_alpha   90.464
_cell_angle_beta   119.405
_cell_angle_gamma   119.707
_symmetry_Int_Tables_number   1
_cell_volume   567.194
_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
  Ca  Ca0  1  0.289  0.645  0.950  1.0
  Ca  Ca1  1  0.305  0.162  0.450  1.0
  Na  Na2  1  0.865  0.757  0.259  1.0
  Na  Na3  1  0.510  0.122  0.265  1.0
  Na  Na4  1  0.144  0.256  0.765  1.0
  Na  Na5  1  0.501  0.893  0.759  1.0
  Na  Na6  1  0.986  0.499  0.506  1.0
  Na  Na7  1  0.007  0.020  0.006  1.0
  O  O8  1  0.601  0.890  0.080  1.0
  O  O9  1  0.201  0.718  0.103  1.0
  O  O10  1  0.370  0.467  0.070  1.0
  O  O11  1  0.603  0.201  0.570  1.0
  O  O12  1  0.385  0.402  0.603  1.0
  O  O13  1  0.190  0.979  0.580  1.0
  O  O14  1  0.398  0.124  0.909  1.0
  O  O15  1  0.775  0.271  0.897  1.0
  O  O16  1  0.638  0.529  0.917  1.0
  O  O17  1  0.388  0.779  0.417  1.0
  O  O18  1  0.627  0.623  0.397  1.0
  O  O19  1  0.785  0.011  0.409  1.0
  O  O20  1  0.196  0.788  0.763  1.0
  O  O21  1  0.982  0.387  0.760  1.0
  O  O22  1  0.370  0.582  0.769  1.0
  O  O23  1  0.187  0.898  0.269  1.0
  O  O24  1  0.373  0.278  0.260  1.0
  O  O25  1  0.975  0.067  0.263  1.0
  O  O26  1  0.792  0.217  0.235  1.0
  O  O27  1  0.019  0.588  0.239  1.0
  O  O28  1  0.671  0.445  0.236  1.0
  O  O29  1  0.791  0.065  0.736  1.0
  O  O30  1  0.651  0.721  0.739  1.0
  O  O31  1  0.018  0.944  0.735  1.0
  P  P32  1  0.791  0.046  0.245  1.0
  P  P33  1  0.504  0.452  0.240  1.0
  P  P34  1  0.788  0.236  0.740  1.0
  P  P35  1  0.199  0.954  0.745  1.0
  S  S36  1  0.201  0.745  0.257  1.0
  S  S37  1  0.512  0.556  0.757  1.0
  Sc  Sc38  1  0.699  0.334  0.049  1.0
  Sc  Sc39  1  0.714  0.849  0.549  1.0
[/CIF]
.
The crystal structure described by Na3CaScP2SO12 crystallizes in the monoclinic Cc space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded in a 7-coordinate geometry to one O(1), one O(11), one O(12), one O(5), one O(6), one O(7), and one O(9) atom. In the second Na site, Na(2) is bonded in a 7-coordinate geometry to one O(10), one O(12), one O(3), one O(8), one O(9), and two equivalent O(4) atoms. In the third Na site, Na(3) 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. Ca(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 CaO6 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. Sc(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 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. 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 Ca(1)O6 octahedra and corners with two equivalent Sc(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 27-41°. 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 Ca(1)O6 octahedra and corners with two equivalent Sc(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 18-41°. 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 Ca(1)O6 octahedra and corners with two equivalent Sc(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-35°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Na(1), one Ca(1), and one P(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Ca(1) and one S(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Na(2), one Ca(1), and one P(2) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to two equivalent Na(2), one Sc(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to one Na(1), one Sc(1), and one P(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Na(1), one Sc(1), and one S(1) atom. In the seventh O site, O(7) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Na(3), one Ca(1), and one P(1) atom. In the eighth O site, O(8) is bonded in a distorted rectangular see-saw-like geometry to one Na(2), one Na(3), one Ca(1), and one P(2) atom. In the ninth O site, O(9) is bonded in a 5-coordinate geometry to one Na(1), one Na(2), one Na(3), one Ca(1), and one S(1) atom. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one Na(2), one Na(3), one Sc(1), and one P(1) atom. In the eleventh O site, O(11) is bonded in a 4-coordinate geometry to one Na(1), one Na(3), one Sc(1), and one S(1) atom. In the twelfth O site, O(12) is bonded in a 5-coordinate geometry to one Na(1), one Na(2), one Na(3), one Sc(1), and one P(2) atom. is represented by the CIF file [CIF]
data_Na3CaScP2SO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.230
_cell_length_b   9.230
_cell_length_c   9.329
_cell_angle_alpha   90.464
_cell_angle_beta   119.405
_cell_angle_gamma   119.707
_symmetry_Int_Tables_number   1
_cell_volume   567.194
_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
  Ca  Ca0  1  0.289  0.645  0.950  1.0
  Ca  Ca1  1  0.305  0.162  0.450  1.0
  Na  Na2  1  0.865  0.757  0.259  1.0
  Na  Na3  1  0.510  0.122  0.265  1.0
  Na  Na4  1  0.144  0.256  0.765  1.0
  Na  Na5  1  0.501  0.893  0.759  1.0
  Na  Na6  1  0.986  0.499  0.506  1.0
  Na  Na7  1  0.007  0.020  0.006  1.0
  O  O8  1  0.601  0.890  0.080  1.0
  O  O9  1  0.201  0.718  0.103  1.0
  O  O10  1  0.370  0.467  0.070  1.0
  O  O11  1  0.603  0.201  0.570  1.0
  O  O12  1  0.385  0.402  0.603  1.0
  O  O13  1  0.190  0.979  0.580  1.0
  O  O14  1  0.398  0.124  0.909  1.0
  O  O15  1  0.775  0.271  0.897  1.0
  O  O16  1  0.638  0.529  0.917  1.0
  O  O17  1  0.388  0.779  0.417  1.0
  O  O18  1  0.627  0.623  0.397  1.0
  O  O19  1  0.785  0.011  0.409  1.0
  O  O20  1  0.196  0.788  0.763  1.0
  O  O21  1  0.982  0.387  0.760  1.0
  O  O22  1  0.370  0.582  0.769  1.0
  O  O23  1  0.187  0.898  0.269  1.0
  O  O24  1  0.373  0.278  0.260  1.0
  O  O25  1  0.975  0.067  0.263  1.0
  O  O26  1  0.792  0.217  0.235  1.0
  O  O27  1  0.019  0.588  0.239  1.0
  O  O28  1  0.671  0.445  0.236  1.0
  O  O29  1  0.791  0.065  0.736  1.0
  O  O30  1  0.651  0.721  0.739  1.0
  O  O31  1  0.018  0.944  0.735  1.0
  P  P32  1  0.791  0.046  0.245  1.0
  P  P33  1  0.504  0.452  0.240  1.0
  P  P34  1  0.788  0.236  0.740  1.0
  P  P35  1  0.199  0.954  0.745  1.0
  S  S36  1  0.201  0.745  0.257  1.0
  S  S37  1  0.512  0.556  0.757  1.0
  Sc  Sc38  1  0.699  0.334  0.049  1.0
  Sc  Sc39  1  0.714  0.849  0.549  1.0
[/CIF]
.