data_ZrSb2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.57
_cell_length_b   4.57
_cell_length_c   4.58
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrSb2Se
_chemical_formula_sum   'Zr1 Sb2 Se1'
_cell_volume   95.75
_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  0.29  0.29  0.0  1.0
  Sb  Sb0  1  0.29  0.0  0.29  1.0
  Sb  Sb1  1  0.0  0.29  0.29  1.0
  Se  Se2  1  0.0  0.0  0.0  1.0

data_ZrSb2Se
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.47
_cell_length_b   6.47
_cell_length_c   4.58
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ZrSb2Se
_chemical_formula_sum   'Zr2 Sb4 Se2'
_cell_volume   191.49
_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  0.29  0.0  0.0  1.0
  Sb  Sb1  4  0.14  0.14  0.29  1.0
  Se  Se2  2  0.0  0.0  0.0  1.0

Zr Sb Sb Se
Zr Sb Sb Se 0 3 o o o 0 2 o o o 0 1 o o o 1 3 o o o 1 2 o o o 2 3 o o o 
ZrSb2Se is alpha Po structured and crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two ZrSb2Se clusters. Zr(1) is bonded in a 3-coordinate geometry to two equivalent Sb(1) and one Se(1) atom. Both Zr(1)-Sb(1) bond lengths are 1.87 Å. The Zr(1)-Se(1) bond length is 1.85 Å. Sb(1) is bonded in a 2-coordinate geometry to one Zr(1) and one Se(1) atom. The Sb(1)-Se(1) bond length is 1.87 Å. Se(1) is bonded in a 3-coordinate geometry to one Zr(1) and two equivalent Sb(1) atoms.