data_Ca4NiSn2
_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   137.33
_cell_angle_beta   137.33
_cell_angle_gamma   61.93
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca4NiSn2
_chemical_formula_sum   'Ca8 Ni2 Sn4'
_cell_volume   425.73
_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  0.32  0.24  0.81  1.0
  Ca  Ca1  1  0.24  0.32  0.42  1.0
  Ca  Ca2  1  0.76  0.32  0.81  1.0
  Ca  Ca3  1  0.8  0.24  0.42  1.0
  Ca  Ca4  1  0.8  0.24  0.58  1.0
  Ca  Ca5  1  0.76  0.32  0.98  1.0
  Ca  Ca6  1  0.24  0.32  0.58  1.0
  Ca  Ca7  1  0.32  0.24  0.98  1.0
  Ni  Ni8  1  0.0  0.0  0.2  1.0
  Ni  Ni9  1  0.0  0.0  0.59  1.0
  Sn  Sn10  1  0.49  0.07  0.0  1.0
  Sn  Sn11  1  0.07  0.49  0.39  1.0
  Sn  Sn12  1  0.49  0.93  0.39  1.0
  Sn  Sn13  1  0.07  0.63  0.0  1.0

data_Ca4NiSn2
_symmetry_space_group_name_H-M   P1
_cell_length_a   7.12
_cell_length_b   7.12
_cell_length_c   9.79
_cell_angle_alpha   111.34
_cell_angle_beta   111.34
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca4NiSn2
_chemical_formula_sum   'Ca8 Ni2 Sn4'
_cell_volume   425.73
_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  0.09  0.18  0.85  1.0
  Ca  Ca1  1  0.18  0.62  0.38  1.0
  Ca  Ca2  1  0.26  0.35  0.02  1.0
  Ca  Ca3  1  0.35  0.79  0.55  1.0
  Ca  Ca4  1  0.49  0.05  0.72  1.0
  Ca  Ca5  1  0.57  0.49  0.25  1.0
  Ca  Ca6  1  0.66  0.22  0.89  1.0
  Ca  Ca7  1  0.74  0.66  0.42  1.0
  Ni  Ni8  1  0.2  0.2  0.2  1.0
  Ni  Ni9  1  0.59  0.59  0.59  1.0
  Sn  Sn10  1  0.37  0.93  0.3  1.0
  Sn  Sn11  1  0.46  0.9  0.97  1.0
  Sn  Sn12  1  0.9  0.32  0.83  1.0
  Sn  Sn13  1  0.93  0.51  0.44  1.0

Ca Ca Ca Ca Ca Ca Ca Ca Ni Ni Sn Sn Sn Sn
Ca4NiSn2 crystallizes in the triclinic P1 space group. There are eight inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 1-coordinate geometry to one Ca(8), one Ni(1), and one Sn(4) atom. The Ca(1)-Ca(8) bond length is 1.66 Å. The Ca(1)-Ni(1) bond length is 3.14 Å. The Ca(1)-Sn(4) bond length is 3.42 Å. In the second Ca site, Ca(2) is bonded in a distorted single-bond geometry to one Ca(7), one Ni(1), one Sn(2), and one Sn(3) atom. The Ca(2)-Ca(7) bond length is 1.66 Å. The Ca(2)-Ni(1) bond length is 3.11 Å. The Ca(2)-Sn(2) bond length is 1.71 Å. The Ca(2)-Sn(3) bond length is 3.40 Å. In the third Ca site, Ca(3) is bonded in a 3-coordinate geometry to one Ca(5), one Ca(6), and one Sn(3) atom. The Ca(3)-Ca(5) bond length is 1.96 Å. The Ca(3)-Ca(6) bond length is 1.66 Å. The Ca(3)-Sn(3) bond length is 3.02 Å. In the fourth Ca site, Ca(4) is bonded in a 1-coordinate geometry to one Ca(5), one Ni(1), one Sn(1), and one Sn(4) atom. The Ca(4)-Ca(5) bond length is 1.66 Å. The Ca(4)-Ni(1) bond length is 2.90 Å. The Ca(4)-Sn(1) bond length is 2.27 Å. The Ca(4)-Sn(4) bond length is 3.08 Å. In the fifth Ca site, Ca(5) is bonded in a 4-coordinate geometry to one Ca(3), one Ca(4), one Ni(2), and one Sn(4) atom. The Ca(5)-Ni(2) bond length is 2.24 Å. The Ca(5)-Sn(4) bond length is 3.02 Å. In the sixth Ca site, Ca(6) is bonded in a 3-coordinate geometry to one Ca(3), one Sn(2), and one Sn(3) atom. The Ca(6)-Sn(2) bond length is 2.27 Å. The Ca(6)-Sn(3) bond length is 3.08 Å. In the seventh Ca site, Ca(7) is bonded in a 2-coordinate geometry to one Ca(2), one Ni(1), and one Sn(3) atom. The Ca(7)-Ni(1) bond length is 2.47 Å. The Ca(7)-Sn(3) bond length is 3.42 Å. In the eighth Ca site, Ca(8) is bonded in a 1-coordinate geometry to one Ca(1), one Ni(2), one Sn(1), and one Sn(4) atom. The Ca(8)-Ni(2) bond length is 2.47 Å. The Ca(8)-Sn(1) bond length is 1.71 Å. The Ca(8)-Sn(4) bond length is 3.40 Å. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(2), one Ca(4), one Ca(7), and one Sn(4) atom. The Ni(1)-Sn(4) bond length is 2.57 Å. In the second Ni site, Ni(2) is bonded in a distorted L-shaped geometry to one Ca(5) and one Ca(8) atom. There are four inequivalent Sn sites. In the first Sn site, Sn(1) is bonded in a distorted water-like geometry to one Ca(4) and one Ca(8) atom. In the second Sn site, Sn(2) is bonded in a distorted water-like geometry to one Ca(2) and one Ca(6) atom. In the third Sn site, Sn(3) is bonded in a 4-coordinate geometry to one Ca(2), one Ca(3), one Ca(6), and one Ca(7) atom. In the fourth Sn site, Sn(4) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(4), one Ca(5), one Ca(8), and one Ni(1) atom.