data_ZrSn2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.36
_cell_length_b   7.48
_cell_length_c   7.48
_cell_angle_alpha   26.88
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrSn2B
_chemical_formula_sum   'Zr1 Sn2 B1'
_cell_volume   84.97
_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
  Zr  Zr3  1  0.68  0.0  0.48  1.0
  Sn  Sn1  1  0.68  0.0  0.28  1.0
  Sn  Sn2  1  0.0  0.0  0.3  1.0
  B  B0  1  0.0  0.0  0.31  1.0

data_ZrSn2B
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.36
_cell_length_b   3.48
_cell_length_c   7.48
_cell_angle_alpha   103.44
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrSn2B
_chemical_formula_sum   'Zr1 Sn2 B1'
_cell_volume   84.97
_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
  Zr  Zr0  1  0.32  0.48  0.48  1.0
  Sn  Sn1  1  0.0  0.3  0.3  1.0
  Sn  Sn2  1  0.32  0.28  0.28  1.0
  B  B3  1  0.0  0.31  0.31  1.0

Zr Sn Sn B
Zr Sn Sn B 0 3 + o o 0 2 + o o 0 1 o o o 1 3 + o o 1 2 + o o 2 3 o o o 
ZrBSn2 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one ZrBSn2 cluster. Zr(1) is bonded in a 2-coordinate geometry to one B(1) and one Sn(1) atom. The Zr(1)-B(1) bond length is 1.68 Å. The Zr(1)-Sn(1) bond length is 1.48 Å. B(1) is bonded in a single-bond geometry to one Zr(1) and one Sn(2) atom. The B(1)-Sn(2) bond length is 0.08 Å. There are two inequivalent Sn sites. In the first Sn site, Sn(1) is bonded in a distorted single-bond geometry to one Zr(1) atom. In the second Sn site, Sn(2) is bonded in a single-bond geometry to one B(1) atom.