The material described by Na2CaSnP2SO12 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. Sn(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 SnO6 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 Sn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 19-45°. 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 Sn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-44°. 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 Sn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-41°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted 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 4-coordinate geometry to two equivalent Na(1), one Sn(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Sn(1) and one P(2) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Sn(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 distorted rectangular see-saw-like geometry to one Na(1), one Na(2), one Sn(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 Sn(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 Sn(1), and one P(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na2CaSnP2SO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.126
_cell_length_b   9.172
_cell_length_c   9.184
_cell_angle_alpha   60.985
_cell_angle_beta   60.211
_cell_angle_gamma   60.166
_symmetry_Int_Tables_number   1
_cell_volume   549.047
_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  0.648  0.642  0.065  1.0
  Ca  Ca1  1  0.145  0.142  0.565  1.0
  Na  Na2  1  0.115  0.398  0.726  1.0
  Na  Na3  1  0.262  0.898  0.226  1.0
  Na  Na4  1  0.536  0.460  0.495  1.0
  Na  Na5  1  0.009  0.960  0.995  1.0
  O  O6  1  0.900  0.691  0.908  1.0
  O  O7  1  0.689  0.497  0.906  1.0
  O  O8  1  0.472  0.904  0.937  1.0
  O  O9  1  0.187  0.404  0.437  1.0
  O  O10  1  0.407  0.997  0.406  1.0
  O  O11  1  0.001  0.191  0.408  1.0
  O  O12  1  0.124  0.267  0.073  1.0
  O  O13  1  0.270  0.511  0.097  1.0
  O  O14  1  0.529  0.124  0.084  1.0
  O  O15  1  0.764  0.624  0.584  1.0
  O  O16  1  0.623  0.011  0.597  1.0
  O  O17  1  0.036  0.767  0.573  1.0
  O  O18  1  0.781  0.385  0.244  1.0
  O  O19  1  0.378  0.597  0.247  1.0
  O  O20  1  0.577  0.806  0.232  1.0
  O  O21  1  0.885  0.306  0.732  1.0
  O  O22  1  0.278  0.097  0.747  1.0
  O  O23  1  0.090  0.885  0.744  1.0
  O  O24  1  0.232  0.562  0.754  1.0
  O  O25  1  0.571  0.449  0.753  1.0
  O  O26  1  0.452  0.228  0.764  1.0
  O  O27  1  0.056  0.728  0.264  1.0
  O  O28  1  0.727  0.949  0.253  1.0
  O  O29  1  0.952  0.062  0.254  1.0
  P  P30  1  0.057  0.736  0.751  1.0
  P  P31  1  0.455  0.051  0.766  1.0
  P  P32  1  0.228  0.551  0.266  1.0
  P  P33  1  0.956  0.236  0.251  1.0
  S  S34  1  0.729  0.468  0.747  1.0
  S  S35  1  0.556  0.968  0.247  1.0
  Sn  Sn36  1  0.340  0.358  0.951  1.0
  Sn  Sn37  1  0.851  0.858  0.451  1.0
[/CIF]
.
The material described by Na2CaSnP2SO12 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. Sn(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 SnO6 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 Sn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 19-45°. 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 Sn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-44°. 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 Sn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-41°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted 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 4-coordinate geometry to two equivalent Na(1), one Sn(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Sn(1) and one P(2) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Sn(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 distorted rectangular see-saw-like geometry to one Na(1), one Na(2), one Sn(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 Sn(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 Sn(1), and one P(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na2CaSnP2SO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.126
_cell_length_b   9.172
_cell_length_c   9.184
_cell_angle_alpha   60.985
_cell_angle_beta   60.211
_cell_angle_gamma   60.166
_symmetry_Int_Tables_number   1
_cell_volume   549.047
_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  0.648  0.642  0.065  1.0
  Ca  Ca1  1  0.145  0.142  0.565  1.0
  Na  Na2  1  0.115  0.398  0.726  1.0
  Na  Na3  1  0.262  0.898  0.226  1.0
  Na  Na4  1  0.536  0.460  0.495  1.0
  Na  Na5  1  0.009  0.960  0.995  1.0
  O  O6  1  0.900  0.691  0.908  1.0
  O  O7  1  0.689  0.497  0.906  1.0
  O  O8  1  0.472  0.904  0.937  1.0
  O  O9  1  0.187  0.404  0.437  1.0
  O  O10  1  0.407  0.997  0.406  1.0
  O  O11  1  0.001  0.191  0.408  1.0
  O  O12  1  0.124  0.267  0.073  1.0
  O  O13  1  0.270  0.511  0.097  1.0
  O  O14  1  0.529  0.124  0.084  1.0
  O  O15  1  0.764  0.624  0.584  1.0
  O  O16  1  0.623  0.011  0.597  1.0
  O  O17  1  0.036  0.767  0.573  1.0
  O  O18  1  0.781  0.385  0.244  1.0
  O  O19  1  0.378  0.597  0.247  1.0
  O  O20  1  0.577  0.806  0.232  1.0
  O  O21  1  0.885  0.306  0.732  1.0
  O  O22  1  0.278  0.097  0.747  1.0
  O  O23  1  0.090  0.885  0.744  1.0
  O  O24  1  0.232  0.562  0.754  1.0
  O  O25  1  0.571  0.449  0.753  1.0
  O  O26  1  0.452  0.228  0.764  1.0
  O  O27  1  0.056  0.728  0.264  1.0
  O  O28  1  0.727  0.949  0.253  1.0
  O  O29  1  0.952  0.062  0.254  1.0
  P  P30  1  0.057  0.736  0.751  1.0
  P  P31  1  0.455  0.051  0.766  1.0
  P  P32  1  0.228  0.551  0.266  1.0
  P  P33  1  0.956  0.236  0.251  1.0
  S  S34  1  0.729  0.468  0.747  1.0
  S  S35  1  0.556  0.968  0.247  1.0
  Sn  Sn36  1  0.340  0.358  0.951  1.0
  Sn  Sn37  1  0.851  0.858  0.451  1.0
[/CIF]
.