data_ScZn2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.77
_cell_length_b   3.93
_cell_length_c   5.0
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScZn2Se
_chemical_formula_sum   'Sc1 Zn2 Se1'
_cell_volume   74.11
_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
  Sc  Sc0  1  0.0  0.0  0.0  1.0
  Zn  Zn2  1  0.89  0.0  0.5  1.0
  Zn  Zn3  1  0.0  0.96  0.5  1.0
  Se  Se1  1  0.89  0.96  0.0  1.0

data_ScZn2Se
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.77
_cell_length_b   5.0
_cell_length_c   3.93
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   ScZn2Se
_chemical_formula_sum   'Sc1 Zn2 Se1'
_cell_volume   74.11
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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
  Sc  Sc0  1  0.0  0.0  0.0  1.0
  Zn  Zn1  1  0.0  0.5  0.96  1.0
  Zn  Zn2  1  0.89  0.5  0.0  1.0
  Se  Se3  1  0.89  0.0  0.96  1.0

Sc Zn Zn Se
Sc Zn Zn Se 0 3 - - o 1 2 + - o 
ScSe(Zn)2 crystallizes in the monoclinic Pm space group. The structure is zero-dimensional and consists of one ScSe cluster and one Zn cluster. In the ScSe cluster, Sc(1) is bonded in a single-bond geometry to one Se(1) atom. The Sc(1)-Se(1) bond length is 0.45 Å. Se(1) is bonded in a single-bond geometry to one Sc(1) atom. In the Zn cluster, there are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a single-bond geometry to one Zn(2) atom. The Zn(1)-Zn(2) bond length is 0.45 Å. In the second Zn site, Zn(2) is bonded in a single-bond geometry to one Zn(1) atom.