data_ScFeCuSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.52
_cell_length_b   4.52
_cell_length_c   4.52
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScFeCuSe
_chemical_formula_sum   'Sc1 Fe1 Cu1 Se1'
_cell_volume   65.4
_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  0.0  0.0  0.0  1.0
  Fe  Fe2  1  0.8  0.8  0.8  1.0
  Cu  Cu3  1  0.2  0.2  0.2  1.0
  Se  Se0  1  0.6  0.6  0.6  1.0

data_ScFeCuSe
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.52
_cell_length_b   4.52
_cell_length_c   11.08
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   ScFeCuSe
_chemical_formula_sum   'Sc3 Fe3 Cu3 Se3'
_cell_volume   196.2
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  3  0.0  0.0  0.0  1.0
  Fe  Fe1  3  0.0  0.0  0.2  1.0
  Cu  Cu2  3  0.0  0.0  0.8  1.0
  Se  Se3  3  0.0  0.0  0.4  1.0

Sc Fe Cu Se
ScFeCuSe crystallizes in the trigonal R3m space group. Sc(1) is bonded in a 5-coordinate geometry to one Fe(1), four equivalent Cu(1), and three equivalent Se(1) atoms. The Sc(1)-Fe(1) bond length is 2.25 Å. There is one shorter (2.19 Å) and three longer (3.01 Å) Sc(1)-Cu(1) bond lengths. All Sc(1)-Se(1) bond lengths are 2.72 Å. Fe(1) is bonded in a distorted linear geometry to one Sc(1), three equivalent Cu(1), and four equivalent Se(1) atoms. All Fe(1)-Cu(1) bond lengths are 2.72 Å. There is one shorter (2.19 Å) and three longer (3.01 Å) Fe(1)-Se(1) bond lengths. Cu(1) is bonded in a 10-coordinate geometry to four equivalent Sc(1), three equivalent Fe(1), and three equivalent Se(1) atoms. All Cu(1)-Se(1) bond lengths are 2.72 Å. Se(1) is bonded in a 10-coordinate geometry to three equivalent Sc(1), four equivalent Fe(1), and three equivalent Cu(1) atoms.