data_Na10CaSn12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.79
_cell_length_b   9.79
_cell_length_c   9.79
_cell_angle_alpha   109.47
_cell_angle_beta   109.47
_cell_angle_gamma   109.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na10CaSn12
_chemical_formula_sum   'Na10 Ca1 Sn12'
_cell_volume   722.6
_cell_formula_units_Z   1
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
  Na  Na0  1  0.65  0.0  0.83  1.0
  Na  Na1  1  0.19  0.81  0.19  1.0
  Na  Na2  1  0.81  0.19  0.19  1.0
  Na  Na3  1  0.19  0.19  0.81  1.0
  Na  Na4  1  0.47  0.47  0.47  1.0
  Na  Na5  1  0.0  0.65  0.83  1.0
  Na  Na6  1  0.0  0.83  0.65  1.0
  Na  Na7  1  0.65  0.83  0.0  1.0
  Na  Na8  1  0.83  0.0  0.65  1.0
  Na  Na9  1  0.83  0.65  0.0  1.0
  Ca  Ca10  1  0.0  0.0  0.0  1.0
  Sn  Sn11  1  0.62  0.51  0.62  1.0
  Sn  Sn12  1  0.16  0.03  0.03  1.0
  Sn  Sn13  1  0.03  0.03  0.16  1.0
  Sn  Sn14  1  0.03  0.97  0.15  1.0
  Sn  Sn15  1  0.15  0.97  0.03  1.0
  Sn  Sn16  1  0.15  0.03  0.97  1.0
  Sn  Sn17  1  0.51  0.62  0.62  1.0
  Sn  Sn18  1  0.62  0.62  0.51  1.0
  Sn  Sn19  1  0.97  0.03  0.15  1.0
  Sn  Sn20  1  0.03  0.15  0.97  1.0
  Sn  Sn21  1  0.97  0.15  0.03  1.0
  Sn  Sn22  1  0.03  0.16  0.03  1.0

data_Na10CaSn12
_symmetry_space_group_name_H-M   R3m
_cell_length_a   15.99
_cell_length_b   15.99
_cell_length_c   9.79
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Na10CaSn12
_chemical_formula_sum   'Na30 Ca3 Sn36'
_cell_volume   2167.79
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+2/3, y+1/3, z+1/3'
  8  '-y+2/3, x-y+1/3, z+1/3'
  9  '-x+y+2/3, -x+1/3, z+1/3'
  10  '-y+2/3, -x+1/3, z+1/3'
  11  '-x+y+2/3, y+1/3, z+1/3'
  12  'x+2/3, x-y+1/3, z+1/3'
  13  'x+1/3, y+2/3, z+2/3'
  14  '-y+1/3, x-y+2/3, z+2/3'
  15  '-x+y+1/3, -x+2/3, z+2/3'
  16  '-y+1/3, -x+2/3, z+2/3'
  17  '-x+y+1/3, y+2/3, z+2/3'
  18  'x+1/3, x-y+2/3, z+2/3'
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
  Na  Na0  18  0.0  0.17  0.83  1.0
  Na  Na1  9  0.09  0.54  0.73  1.0
  Na  Na2  3  0.0  0.0  0.47  1.0
  Ca  Ca3  3  0.0  0.0  0.0  1.0
  Sn  Sn4  18  0.1  0.02  0.05  1.0
  Sn  Sn5  9  0.04  0.08  0.58  1.0
  Sn  Sn6  9  0.09  0.04  0.07  1.0

Na Na Na Na Na Na Na Na Na Na Ca Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn
Na10CaSn12 is Tungsten structured and crystallizes in the trigonal R3m space group. The structure is zero-dimensional and consists of three Na10CaSn12 clusters. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded in a 2-coordinate geometry to one Sn(1) and one Sn(3) atom. The Na(1)-Sn(1) bond length is 3.07 Å. The Na(1)-Sn(3) bond length is 2.57 Å. In the second Na site, Na(2) is bonded in a 2-coordinate geometry to two equivalent Sn(3) atoms. Both Na(2)-Sn(3) bond lengths are 2.48 Å. In the third Na site, Na(3) is bonded in a 3-coordinate geometry to three equivalent Sn(1) atoms. All Na(3)-Sn(1) bond lengths are 1.55 Å. Ca(1) is bonded in a 9-coordinate geometry to three equivalent Sn(2) and six equivalent Sn(3) atoms. All Ca(1)-Sn(2) bond lengths are 1.38 Å. All Ca(1)-Sn(3) bond lengths are 1.52 Å. There are three inequivalent Sn sites. In the first Sn site, Sn(1) is bonded in a distorted single-bond geometry to one Na(3), two equivalent Na(1), and two equivalent Sn(1) atoms. Both Sn(1)-Sn(1) bond lengths are 1.84 Å. In the second Sn site, Sn(2) is bonded in a 3-coordinate geometry to one Ca(1) and two equivalent Sn(3) atoms. Both Sn(2)-Sn(3) bond lengths are 0.59 Å. In the third Sn site, Sn(3) is bonded in a 5-coordinate geometry to one Na(1), one Na(2), one Ca(1), one Sn(2), and one Sn(3) atom. The Sn(3)-Sn(3) bond length is 1.84 Å.