The crystal structure described by Na2CaHfP2SO12 crystallizes in the monoclinic Cc space group. There are two inequivalent Na sites. In the first Na site, Na(1) 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 second Na site, Na(2) 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. Hf(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 HfO6 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 Hf(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-41°. 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 Hf(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 17-40°. 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 Hf(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-37°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to 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(1), 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(1), one Hf(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a linear geometry to one Hf(1) and one P(2) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Hf(1) and one S(1) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Na(2), 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(1), one Na(2), one Ca(1), and one P(2) atom. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to one Na(1), one Na(2), 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(1), one Na(2), one Hf(1), and one P(1) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Na(2), one Hf(1), and one S(1) atom. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to one Na(1), one Na(2), one Hf(1), and one P(2) atom. is represented by the CIF file [CIF]
data_Na2CaHfP2SO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.112
_cell_length_b   9.151
_cell_length_c   9.294
_cell_angle_alpha   61.070
_cell_angle_beta   60.648
_cell_angle_gamma   60.141
_symmetry_Int_Tables_number   1
_cell_volume   555.595
_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  0.649  0.645  0.056  1.0
  Ca  Ca1  1  0.150  0.145  0.556  1.0
  Hf  Hf2  1  0.341  0.361  0.948  1.0
  Hf  Hf3  1  0.850  0.861  0.448  1.0
  Na  Na4  1  0.117  0.390  0.730  1.0
  Na  Na5  1  0.263  0.890  0.230  1.0
  Na  Na6  1  0.531  0.475  0.484  1.0
  Na  Na7  1  0.009  0.975  0.984  1.0
  O  O8  1  0.894  0.704  0.910  1.0
  O  O9  1  0.710  0.485  0.905  1.0
  O  O10  1  0.467  0.901  0.931  1.0
  O  O11  1  0.201  0.401  0.431  1.0
  O  O12  1  0.400  0.985  0.405  1.0
  O  O13  1  0.992  0.204  0.410  1.0
  O  O14  1  0.128  0.272  0.084  1.0
  O  O15  1  0.275  0.500  0.102  1.0
  O  O16  1  0.515  0.122  0.092  1.0
  O  O17  1  0.771  0.622  0.592  1.0
  O  O18  1  0.624  1.000  0.602  1.0
  O  O19  1  0.016  0.772  0.584  1.0
  O  O20  1  0.783  0.393  0.235  1.0
  O  O21  1  0.387  0.596  0.240  1.0
  O  O22  1  0.576  0.800  0.229  1.0
  O  O23  1  0.895  0.300  0.729  1.0
  O  O24  1  0.277  0.096  0.740  1.0
  O  O25  1  0.089  0.893  0.735  1.0
  O  O26  1  0.222  0.565  0.764  1.0
  O  O27  1  0.577  0.444  0.760  1.0
  O  O28  1  0.444  0.225  0.769  1.0
  O  O29  1  0.062  0.725  0.269  1.0
  O  O30  1  0.718  0.944  0.260  1.0
  O  O31  1  0.949  0.065  0.264  1.0
  P  P32  1  0.049  0.743  0.752  1.0
  P  P33  1  0.452  0.050  0.763  1.0
  P  P34  1  0.235  0.550  0.263  1.0
  P  P35  1  0.955  0.243  0.252  1.0
  S  S36  1  0.739  0.463  0.748  1.0
  S  S37  1  0.551  0.963  0.248  1.0
[/CIF]
.
The crystal structure described by Na2CaHfP2SO12 crystallizes in the monoclinic Cc space group. There are two inequivalent Na sites. In the first Na site, Na(1) 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 second Na site, Na(2) 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. Hf(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 HfO6 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 Hf(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-41°. 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 Hf(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 17-40°. 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 Hf(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-37°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to 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(1), 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(1), one Hf(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a linear geometry to one Hf(1) and one P(2) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Hf(1) and one S(1) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Na(2), 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(1), one Na(2), one Ca(1), and one P(2) atom. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to one Na(1), one Na(2), 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(1), one Na(2), one Hf(1), and one P(1) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Na(2), one Hf(1), and one S(1) atom. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to one Na(1), one Na(2), one Hf(1), and one P(2) atom. is represented by the CIF file [CIF]
data_Na2CaHfP2SO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.112
_cell_length_b   9.151
_cell_length_c   9.294
_cell_angle_alpha   61.070
_cell_angle_beta   60.648
_cell_angle_gamma   60.141
_symmetry_Int_Tables_number   1
_cell_volume   555.595
_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  0.649  0.645  0.056  1.0
  Ca  Ca1  1  0.150  0.145  0.556  1.0
  Hf  Hf2  1  0.341  0.361  0.948  1.0
  Hf  Hf3  1  0.850  0.861  0.448  1.0
  Na  Na4  1  0.117  0.390  0.730  1.0
  Na  Na5  1  0.263  0.890  0.230  1.0
  Na  Na6  1  0.531  0.475  0.484  1.0
  Na  Na7  1  0.009  0.975  0.984  1.0
  O  O8  1  0.894  0.704  0.910  1.0
  O  O9  1  0.710  0.485  0.905  1.0
  O  O10  1  0.467  0.901  0.931  1.0
  O  O11  1  0.201  0.401  0.431  1.0
  O  O12  1  0.400  0.985  0.405  1.0
  O  O13  1  0.992  0.204  0.410  1.0
  O  O14  1  0.128  0.272  0.084  1.0
  O  O15  1  0.275  0.500  0.102  1.0
  O  O16  1  0.515  0.122  0.092  1.0
  O  O17  1  0.771  0.622  0.592  1.0
  O  O18  1  0.624  1.000  0.602  1.0
  O  O19  1  0.016  0.772  0.584  1.0
  O  O20  1  0.783  0.393  0.235  1.0
  O  O21  1  0.387  0.596  0.240  1.0
  O  O22  1  0.576  0.800  0.229  1.0
  O  O23  1  0.895  0.300  0.729  1.0
  O  O24  1  0.277  0.096  0.740  1.0
  O  O25  1  0.089  0.893  0.735  1.0
  O  O26  1  0.222  0.565  0.764  1.0
  O  O27  1  0.577  0.444  0.760  1.0
  O  O28  1  0.444  0.225  0.769  1.0
  O  O29  1  0.062  0.725  0.269  1.0
  O  O30  1  0.718  0.944  0.260  1.0
  O  O31  1  0.949  0.065  0.264  1.0
  P  P32  1  0.049  0.743  0.752  1.0
  P  P33  1  0.452  0.050  0.763  1.0
  P  P34  1  0.235  0.550  0.263  1.0
  P  P35  1  0.955  0.243  0.252  1.0
  S  S36  1  0.739  0.463  0.748  1.0
  S  S37  1  0.551  0.963  0.248  1.0
[/CIF]
.