data_ZrPbSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.19
_cell_length_b   5.19
_cell_length_c   5.19
_cell_angle_alpha   119.47
_cell_angle_beta   119.47
_cell_angle_gamma   90.92
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrPbSe2
_chemical_formula_sum   'Zr1 Pb1 Se2'
_cell_volume   99.58
_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
  Pb  Pb0  1  0.0  0.0  0.64  1.0
  Se  Se1  1  0.62  0.0  0.82  1.0
  Se  Se2  1  0.0  0.62  0.82  1.0

data_ZrPbSe2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.28
_cell_length_b   7.4
_cell_length_c   5.19
_cell_angle_alpha   90.0
_cell_angle_beta   134.54
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ZrPbSe2
_chemical_formula_sum   'Zr2 Pb2 Se4'
_cell_volume   199.16
_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
  Pb  Pb1  2  0.0  0.0  0.36  1.0
  Se  Se2  4  0.19  0.19  0.18  1.0

Zr Pb Se Se
Zr Pb Se Se 0 2 - o - 0 3 o - - 0 1 o o - 
ZrPbSe2 is Copper structured and crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two ZrPbSe2 clusters. Zr(1) is bonded in a 3-coordinate geometry to one Pb(1) and two equivalent Se(1) atoms. The Zr(1)-Pb(1) bond length is 1.87 Å. Both Zr(1)-Se(1) bond lengths are 1.74 Å. Pb(1) is bonded in a distorted single-bond geometry to one Zr(1) atom. Se(1) is bonded in a single-bond geometry to one Zr(1) atom.