data_Sc2CuSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.79
_cell_length_b   3.79
_cell_length_c   5.43
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2CuSe
_chemical_formula_sum   'Sc2 Cu1 Se1'
_cell_volume   78.16
_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  Sc1  1  0.9  0.9  0.72  1.0
  Sc  Sc2  1  0.0  0.0  0.0  1.0
  Cu  Cu0  1  0.0  0.0  0.72  1.0
  Se  Se3  1  0.9  0.9  0.0  1.0

data_Sc2CuSe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.36
_cell_length_b   5.36
_cell_length_c   5.43
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Sc2CuSe
_chemical_formula_sum   'Sc4 Cu2 Se2'
_cell_volume   156.33
_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
  Sc  Sc0  2  0.0  0.0  0.0  1.0
  Sc  Sc1  2  0.4  0.5  0.72  1.0
  Cu  Cu2  2  0.0  0.0  0.72  1.0
  Se  Se3  2  0.4  0.5  -0.0  1.0

Sc Sc Cu Se
Sc2CuSe crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two Sc2CuSe clusters. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a distorted L-shaped geometry to one Cu(1) and one Se(1) atom. The Sc(1)-Cu(1) bond length is 0.56 Å. The Sc(1)-Se(1) bond length is 1.54 Å. In the second Sc site, Sc(2) is bonded in a distorted single-bond geometry to one Se(1) atom. The Sc(2)-Se(1) bond length is 0.56 Å. Cu(1) is bonded in a distorted single-bond geometry to one Sc(1) atom. Se(1) is bonded in a distorted single-bond geometry to one Sc(1) and one Sc(2) atom.