data_Zr2RuSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.37
_cell_length_b   5.37
_cell_length_c   4.3
_cell_angle_alpha   90.6
_cell_angle_beta   90.6
_cell_angle_gamma   37.22
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2RuSe
_chemical_formula_sum   'Zr2 Ru1 Se1'
_cell_volume   75.2
_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  Zr2  1  0.03  0.0  0.55  1.0
  Zr  Zr3  1  0.72  0.0  0.68  1.0
  Ru  Ru0  1  0.41  0.0  0.7  1.0
  Se  Se1  1  0.24  0.0  0.52  1.0

data_Zr2RuSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.43
_cell_length_b   4.3
_cell_length_c   5.37
_cell_angle_alpha   90.6
_cell_angle_beta   108.61
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2RuSe
_chemical_formula_sum   'Zr2 Ru1 Se1'
_cell_volume   75.2
_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  0.0  0.55  0.03  1.0
  Zr  Zr1  1  0.0  0.68  0.72  1.0
  Ru  Ru2  1  0.0  0.7  0.41  1.0
  Se  Se3  1  0.0  0.52  0.24  1.0

Zr Zr Ru Se
Zr Zr Ru Se 0 3 o o o 0 1 - o o 1 2 o o o 2 3 o o o 
Zr2RuSe crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one Zr2RuSe cluster. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a single-bond geometry to one Se(1) atom. The Zr(1)-Se(1) bond length is 1.15 Å. In the second Zr site, Zr(2) is bonded in a distorted single-bond geometry to one Ru(1) atom. The Zr(2)-Ru(1) bond length is 1.69 Å. Ru(1) is bonded in a distorted bent 150 degrees geometry to one Zr(2) and one Se(1) atom. The Ru(1)-Se(1) bond length is 1.19 Å. Se(1) is bonded in a distorted bent 120 degrees geometry to one Zr(1) and one Ru(1) atom.