data_ZrSnSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.43
_cell_length_b   3.43
_cell_length_c   7.53
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrSnSe2
_chemical_formula_sum   'Zr1 Sn1 Se2'
_cell_volume   88.46
_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  0.0  0.0  0.0  1.0
  Sn  Sn2  1  0.0  0.0  0.76  1.0
  Se  Se0  1  0.71  0.71  0.54  1.0
  Se  Se1  1  0.71  0.71  0.98  1.0

data_ZrSnSe2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.85
_cell_length_b   4.85
_cell_length_c   7.53
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ZrSnSe2
_chemical_formula_sum   'Zr2 Sn2 Se4'
_cell_volume   176.92
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Sn  Sn1  2  0.0  0.0  0.76  1.0
  Se  Se2  2  0.21  0.5  0.54  1.0
  Se  Se3  2  0.21  0.5  0.98  1.0

Zr Sn Se Se
Zr Sn Se Se 0 3 - - - 0 1 o o - 1 2 - - o 1 3 - - o 
ZrSnSe2 crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two ZrSnSe2 clusters. Zr(1) is bonded in a 2-coordinate geometry to one Sn(1) and one Se(2) atom. The Zr(1)-Sn(1) bond length is 1.78 Å. The Zr(1)-Se(2) bond length is 1.39 Å. Sn(1) is bonded in a 2-coordinate geometry to one Zr(1) and one Se(1) atom. The Sn(1)-Se(1) bond length is 2.16 Å. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a distorted single-bond geometry to one Sn(1) atom. In the second Se site, Se(2) is bonded in a distorted single-bond geometry to one Zr(1) atom.