data_Zr2As3Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.83
_cell_length_b   3.83
_cell_length_c   8.14
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2As3Se
_chemical_formula_sum   'Zr2 As3 Se1'
_cell_volume   119.42
_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  0.0  1.0  1.0
  Zr  Zr1  1  0.91  0.91  0.16  1.0
  As  As2  1  0.0  0.91  0.14  1.0
  As  As3  1  0.91  0.0  0.14  1.0
  As  As4  1  0.0  0.0  0.07  1.0
  Se  Se5  1  0.91  0.91  0.06  1.0

data_Zr2As3Se
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.42
_cell_length_b   5.42
_cell_length_c   8.14
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Zr2As3Se
_chemical_formula_sum   'Zr4 As6 Se2'
_cell_volume   238.84
_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  1.0  1.0
  Zr  Zr1  2  0.41  0.5  0.16  1.0
  As  As2  4  0.46  0.46  0.14  1.0
  As  As3  2  0.0  0.0  0.07  1.0
  Se  Se4  2  0.41  0.5  0.06  1.0

Zr Zr As As As Se
Zr Zr As As As Se 0 5 - - + 0 4 o o + 1 2 + o o 1 3 o + o 4 5 - - o 
Zr2As3Se crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two Zr2As3Se clusters. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 2-coordinate geometry to one As(2) and one Se(1) atom. The Zr(1)-As(2) bond length is 0.60 Å. The Zr(1)-Se(1) bond length is 0.70 Å. In the second Zr site, Zr(2) is bonded in a 3-coordinate geometry to two equivalent As(1) and one Se(1) atom. Both Zr(2)-As(1) bond lengths are 0.35 Å. The Zr(2)-Se(1) bond length is 0.76 Å. There are two inequivalent As sites. In the first As site, As(1) is bonded in a distorted single-bond geometry to one Zr(2) atom. In the second As site, As(2) is bonded in a single-bond geometry to one Zr(1) and one Se(1) atom. The As(2)-Se(1) bond length is 0.47 Å. Se(1) is bonded in a single-bond geometry to one Zr(1), one Zr(2), and one As(2) atom.