data_Ca2ZrSn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.66
_cell_length_b   4.1
_cell_length_c   8.01
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2ZrSn
_chemical_formula_sum   'Ca2 Zr1 Sn1'
_cell_volume   120.41
_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
  Ca  Ca0  1  0.83  0.05  0.7  1.0
  Ca  Ca1  1  0.0  0.0  0.37  1.0
  Zr  Zr3  1  0.0  0.0  0.67  1.0
  Sn  Sn2  1  0.83  0.05  0.3  1.0

data_Ca2ZrSn
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.66
_cell_length_b   4.1
_cell_length_c   8.01
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2ZrSn
_chemical_formula_sum   'Ca2 Zr1 Sn1'
_cell_volume   120.41
_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
  Ca  Ca0  1  0.0  0.0  0.37  1.0
  Ca  Ca1  1  0.83  0.05  0.7  1.0
  Zr  Zr2  1  0.0  0.0  0.67  1.0
  Sn  Sn3  1  0.83  0.05  0.3  1.0

Ca Ca Zr Sn
CaZr1CaSn crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one CaSn cluster and one CaZr1 cluster. In the CaSn cluster, Ca(2) is bonded in a single-bond geometry to one Sn(1) atom. The Ca(2)-Sn(1) bond length is 0.84 Å. Sn(1) is bonded in a single-bond geometry to one Ca(2) atom. In the CaZr1 cluster, Ca(1) is bonded in a single-bond geometry to one Zr(1) atom. The Ca(1)-Zr(1) bond length is 0.69 Å. Zr(1) is bonded in a distorted single-bond geometry to one Ca(1) atom.