data_Ca5Sn3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.45
_cell_length_b   9.45
_cell_length_c   9.45
_cell_angle_alpha   96.37
_cell_angle_beta   96.37
_cell_angle_gamma   141.08
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca5Sn3
_chemical_formula_sum   'Ca10 Sn6'
_cell_volume   499.71
_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  0.3  0.0  0.57  1.0
  Ca  Ca1  1  0.0  0.3  0.57  1.0
  Ca  Ca2  1  0.04  0.92  0.0  1.0
  Ca  Ca3  1  0.26  0.38  0.15  1.0
  Ca  Ca4  1  0.04  0.68  0.15  1.0
  Ca  Ca5  1  0.26  0.62  0.0  1.0
  Ca  Ca6  1  0.62  0.34  0.0  1.0
  Ca  Ca7  1  0.68  0.96  0.15  1.0
  Ca  Ca8  1  0.68  0.04  0.0  1.0
  Ca  Ca9  1  0.62  0.26  0.15  1.0
  Sn  Sn10  1  0.0  0.0  0.72  1.0
  Sn  Sn11  1  0.0  0.0  0.57  1.0
  Sn  Sn12  1  0.99  0.31  0.0  1.0
  Sn  Sn13  1  0.31  0.99  0.15  1.0
  Sn  Sn14  1  0.29  0.99  0.0  1.0
  Sn  Sn15  1  0.01  0.31  0.15  1.0

data_Ca5Sn3
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.3
_cell_length_b   9.45
_cell_length_c   9.45
_cell_angle_alpha   83.63
_cell_angle_beta   70.54
_cell_angle_gamma   70.54
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca5Sn3
_chemical_formula_sum   'Ca10 Sn6'
_cell_volume   499.71
_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  0.04  -0.0  0.64  1.0
  Ca  Ca1  1  0.11  0.15  0.36  1.0
  Ca  Ca2  1  0.23  0.15  0.87  1.0
  Ca  Ca3  1  0.34  -0.0  0.28  1.0
  Ca  Ca4  1  0.43  0.57  0.3  1.0
  Ca  Ca5  1  0.53  0.15  0.36  1.0
  Ca  Ca6  1  0.62  0.0  0.64  1.0
  Ca  Ca7  1  0.73  0.57  0.7  1.0
  Ca  Ca8  1  0.81  0.15  0.72  1.0
  Ca  Ca9  1  0.92  -0.0  0.13  1.0
  Sn  Sn10  1  0.17  0.15  0.7  1.0
  Sn  Sn11  1  0.28  0.72  0.0  1.0
  Sn  Sn12  1  0.31  -0.0  0.67  1.0
  Sn  Sn13  1  0.43  0.57  0.0  1.0
  Sn  Sn14  1  0.84  0.15  0.33  1.0
  Sn  Sn15  1  0.99  -0.0  0.3  1.0

Ca Ca Ca Ca Ca Ca Ca Ca Ca Ca Sn Sn Sn Sn Sn Sn
Ca Ca Ca Ca Ca Ca Ca Ca Ca Ca Sn Sn Sn Sn Sn Sn 0 11 o o o 0 10 o o o 1 11 o o o 1 10 o o o 2 14 o o o 3 15 o o o 4 13 o o o 5 12 - o o 6 9 o o o 7 8 o + o 8 12 o o o 8 15 + o o 9 14 o - o 9 13 o - o 10 11 o o o 12 15 + o o 13 14 o o o 
Ca5Sn3 is beta Sn structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one Ca2Sn cluster and one Ca3Sn2 cluster. In the Ca2Sn cluster, there are four inequivalent Ca sites. In the first Ca site, Ca(4) is bonded in a distorted single-bond geometry to one Sn(6) atom. The Ca(4)-Sn(6) bond length is 1.84 Å. In the second Ca site, Ca(6) is bonded in a single-bond geometry to one Sn(3) atom. The Ca(6)-Sn(3) bond length is 1.83 Å. In the third Ca site, Ca(8) is bonded in a 2-coordinate geometry to one Ca(9) and one Sn(6) atom. The Ca(8)-Ca(9) bond length is 1.69 Å. The Ca(8)-Sn(6) bond length is 2.18 Å. In the fourth Ca site, Ca(9) is bonded in a 3-coordinate geometry to one Ca(8), one Sn(3), and one Sn(6) atom. The Ca(9)-Sn(3) bond length is 1.83 Å. The Ca(9)-Sn(6) bond length is 2.02 Å. There are two inequivalent Sn sites. In the first Sn site, Sn(3) is bonded in a 3-coordinate geometry to one Ca(6), one Ca(9), and one Sn(6) atom. The Sn(3)-Sn(6) bond length is 1.40 Å. In the second Sn site, Sn(6) is bonded in a 4-coordinate geometry to one Ca(4), one Ca(8), one Ca(9), and one Sn(3) atom. In the Ca3Sn2 cluster, there are six inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a distorted single-bond geometry to one Sn(2) atom. The Ca(1)-Sn(2) bond length is 2.83 Å. In the second Ca site, Ca(2) is bonded in a distorted single-bond geometry to one Sn(2) atom. The Ca(2)-Sn(2) bond length is 2.83 Å. In the third Ca site, Ca(3) is bonded in a distorted single-bond geometry to one Sn(1) and one Sn(5) atom. The Ca(3)-Sn(1) bond length is 2.89 Å. The Ca(3)-Sn(5) bond length is 1.84 Å. In the fourth Ca site, Ca(5) is bonded in a single-bond geometry to one Sn(4) atom. The Ca(5)-Sn(4) bond length is 1.83 Å. In the fifth Ca site, Ca(7) is bonded in a 2-coordinate geometry to one Ca(10) and one Sn(5) atom. The Ca(7)-Ca(10) bond length is 1.69 Å. The Ca(7)-Sn(5) bond length is 2.18 Å. In the sixth Ca site, Ca(10) is bonded in a 3-coordinate geometry to one Ca(7), one Sn(4), and one Sn(5) atom. The Ca(10)-Sn(4) bond length is 1.83 Å. The Ca(10)-Sn(5) bond length is 2.02 Å. There are four inequivalent Sn sites. In the first Sn site, Sn(1) is bonded in a distorted bent 150 degrees geometry to one Ca(3) and one Sn(2) atom. The Sn(1)-Sn(2) bond length is 1.40 Å. In the second Sn site, Sn(2) is bonded in a T-shaped geometry to one Ca(1), one Ca(2), and one Sn(1) atom. In the third Sn site, Sn(4) is bonded in a 3-coordinate geometry to one Ca(10), one Ca(5), and one Sn(5) atom. The Sn(4)-Sn(5) bond length is 1.40 Å. In the fourth Sn site, Sn(5) is bonded in a 4-coordinate geometry to one Ca(10), one Ca(3), one Ca(7), and one Sn(4) atom.