The structure described by Na2CaZrP2SO12 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 6-coordinate 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. Zr(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 ZrO6 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 Zr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-42°. 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 Zr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 16-41°. 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 Zr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-39°. 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 Zr(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a linear geometry to one Zr(1) and one P(2) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Zr(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 4-coordinate 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 Zr(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 Zr(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 Zr(1), and one P(2) atom. is represented by the CIF card [CIF]
data_Na2CaZrP2SO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.144
_cell_length_b   9.199
_cell_length_c   9.302
_cell_angle_alpha   60.868
_cell_angle_beta   60.560
_cell_angle_gamma   60.195
_symmetry_Int_Tables_number   1
_cell_volume   560.013
_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
  Na  Na2  1  0.118  0.394  0.724  1.0
  Na  Na3  1  0.264  0.894  0.224  1.0
  Na  Na4  1  0.537  0.470  0.483  1.0
  Na  Na5  1  0.011  0.970  0.983  1.0
  O  O6  1  0.896  0.703  0.910  1.0
  O  O7  1  0.706  0.485  0.905  1.0
  O  O8  1  0.463  0.903  0.935  1.0
  O  O9  1  0.198  0.403  0.435  1.0
  O  O10  1  0.403  0.985  0.405  1.0
  O  O11  1  0.992  0.203  0.410  1.0
  O  O12  1  0.125  0.274  0.083  1.0
  O  O13  1  0.275  0.499  0.105  1.0
  O  O14  1  0.516  0.119  0.092  1.0
  O  O15  1  0.773  0.619  0.592  1.0
  O  O16  1  0.620  0.999  0.605  1.0
  O  O17  1  0.018  0.774  0.583  1.0
  O  O18  1  0.781  0.393  0.238  1.0
  O  O19  1  0.387  0.594  0.244  1.0
  O  O20  1  0.574  0.800  0.231  1.0
  O  O21  1  0.895  0.300  0.731  1.0
  O  O22  1  0.275  0.094  0.744  1.0
  O  O23  1  0.089  0.893  0.738  1.0
  O  O24  1  0.223  0.568  0.761  1.0
  O  O25  1  0.581  0.445  0.755  1.0
  O  O26  1  0.444  0.225  0.765  1.0
  O  O27  1  0.065  0.725  0.265  1.0
  O  O28  1  0.719  0.945  0.255  1.0
  O  O29  1  0.949  0.068  0.261  1.0
  P  P30  1  0.050  0.743  0.752  1.0
  P  P31  1  0.450  0.051  0.765  1.0
  P  P32  1  0.235  0.551  0.265  1.0
  P  P33  1  0.954  0.243  0.252  1.0
  S  S34  1  0.740  0.462  0.747  1.0
  S  S35  1  0.551  0.962  0.247  1.0
  Zr  Zr36  1  0.341  0.362  0.947  1.0
  Zr  Zr37  1  0.849  0.862  0.447  1.0
[/CIF]
.
The structure described by Na2CaZrP2SO12 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 6-coordinate 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. Zr(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 ZrO6 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 Zr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-42°. 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 Zr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 16-41°. 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 Zr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-39°. 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 Zr(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a linear geometry to one Zr(1) and one P(2) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Zr(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 4-coordinate 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 Zr(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 Zr(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 Zr(1), and one P(2) atom. is represented by the CIF card [CIF]
data_Na2CaZrP2SO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.144
_cell_length_b   9.199
_cell_length_c   9.302
_cell_angle_alpha   60.868
_cell_angle_beta   60.560
_cell_angle_gamma   60.195
_symmetry_Int_Tables_number   1
_cell_volume   560.013
_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
  Na  Na2  1  0.118  0.394  0.724  1.0
  Na  Na3  1  0.264  0.894  0.224  1.0
  Na  Na4  1  0.537  0.470  0.483  1.0
  Na  Na5  1  0.011  0.970  0.983  1.0
  O  O6  1  0.896  0.703  0.910  1.0
  O  O7  1  0.706  0.485  0.905  1.0
  O  O8  1  0.463  0.903  0.935  1.0
  O  O9  1  0.198  0.403  0.435  1.0
  O  O10  1  0.403  0.985  0.405  1.0
  O  O11  1  0.992  0.203  0.410  1.0
  O  O12  1  0.125  0.274  0.083  1.0
  O  O13  1  0.275  0.499  0.105  1.0
  O  O14  1  0.516  0.119  0.092  1.0
  O  O15  1  0.773  0.619  0.592  1.0
  O  O16  1  0.620  0.999  0.605  1.0
  O  O17  1  0.018  0.774  0.583  1.0
  O  O18  1  0.781  0.393  0.238  1.0
  O  O19  1  0.387  0.594  0.244  1.0
  O  O20  1  0.574  0.800  0.231  1.0
  O  O21  1  0.895  0.300  0.731  1.0
  O  O22  1  0.275  0.094  0.744  1.0
  O  O23  1  0.089  0.893  0.738  1.0
  O  O24  1  0.223  0.568  0.761  1.0
  O  O25  1  0.581  0.445  0.755  1.0
  O  O26  1  0.444  0.225  0.765  1.0
  O  O27  1  0.065  0.725  0.265  1.0
  O  O28  1  0.719  0.945  0.255  1.0
  O  O29  1  0.949  0.068  0.261  1.0
  P  P30  1  0.050  0.743  0.752  1.0
  P  P31  1  0.450  0.051  0.765  1.0
  P  P32  1  0.235  0.551  0.265  1.0
  P  P33  1  0.954  0.243  0.252  1.0
  S  S34  1  0.740  0.462  0.747  1.0
  S  S35  1  0.551  0.962  0.247  1.0
  Zr  Zr36  1  0.341  0.362  0.947  1.0
  Zr  Zr37  1  0.849  0.862  0.447  1.0
[/CIF]
.