data_Sc5Se3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.04
_cell_length_b   8.04
_cell_length_c   5.53
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc5Se3
_chemical_formula_sum   'Sc10 Se6'
_cell_volume   309.56
_cell_formula_units_Z   2
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  0.02  0.32  0.76  1.0
  Sc  Sc1  1  0.0  0.64  0.0  1.0
  Sc  Sc2  1  0.0  0.64  0.76  1.0
  Sc  Sc3  1  0.02  0.32  0.0  1.0
  Sc  Sc4  1  0.01  0.17  0.15  1.0
  Sc  Sc5  1  0.97  0.79  0.38  1.0
  Sc  Sc6  1  0.03  0.79  0.15  1.0
  Sc  Sc7  1  0.98  0.0  0.15  1.0
  Sc  Sc8  1  0.06  0.0  0.38  1.0
  Sc  Sc9  1  0.99  0.17  0.38  1.0
  Se  Se10  1  0.46  0.66  0.15  1.0
  Se  Se11  1  0.52  0.3  0.38  1.0
  Se  Se12  1  0.48  0.3  0.15  1.0
  Se  Se13  1  0.07  0.0  0.15  1.0
  Se  Se14  1  0.97  0.0  0.38  1.0
  Se  Se15  1  0.54  0.66  0.38  1.0

data_Sc5Se3
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.53
_cell_length_b   8.04
_cell_length_c   8.04
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc5Se3
_chemical_formula_sum   'Sc10 Se6'
_cell_volume   309.56
_cell_formula_units_Z   2
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  0.64  1.0
  Sc  Sc1  1  0.0  0.02  0.32  1.0
  Sc  Sc2  1  0.15  0.01  0.17  1.0
  Sc  Sc3  1  0.15  0.03  0.79  1.0
  Sc  Sc4  1  0.15  0.98  0.0  1.0
  Sc  Sc5  1  0.38  0.06  0.0  1.0
  Sc  Sc6  1  0.38  0.97  0.79  1.0
  Sc  Sc7  1  0.38  0.99  0.17  1.0
  Sc  Sc8  1  0.76  0.0  0.64  1.0
  Sc  Sc9  1  0.76  0.02  0.32  1.0
  Se  Se10  1  0.15  0.07  0.0  1.0
  Se  Se11  1  0.15  0.46  0.66  1.0
  Se  Se12  1  0.15  0.48  0.3  1.0
  Se  Se13  1  0.38  0.52  0.3  1.0
  Se  Se14  1  0.38  0.54  0.66  1.0
  Se  Se15  1  0.38  0.97  0.0  1.0

Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Se Se Se Se Se Se
Sc Sc Sc Sc Sc Sc Sc Sc Sc Sc Se Se Se Se Se Se 0 3 o o + 1 6 o o o 1 2 o o - 3 4 o o o 4 9 - o o 4 7 - o o 5 8 + + o 5 14 o + o 5 6 + o o 6 13 o + o 7 13 + o o 8 14 - o o 9 14 o o o 10 15 o o o 11 12 o o o 
Sc5Se3 crystallizes in the triclinic P1 space group. There are ten inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a distorted single-bond geometry to one Sc(4) atom. The Sc(1)-Sc(4) bond length is 1.30 Å. In the second Sc site, Sc(2) is bonded in a distorted bent 120 degrees geometry to one Sc(3), one Sc(4), and one Sc(7) atom. The Sc(2)-Sc(3) bond length is 1.30 Å. The Sc(2)-Sc(4) bond length is 2.66 Å. The Sc(2)-Sc(7) bond length is 1.34 Å. In the third Sc site, Sc(3) is bonded in a distorted single-bond geometry to one Sc(2) and one Sc(6) atom. The Sc(3)-Sc(6) bond length is 2.50 Å. In the fourth Sc site, Sc(4) is bonded in a 4-coordinate geometry to one Sc(1), one Sc(2), one Sc(5), and one Se(1) atom. The Sc(4)-Sc(5) bond length is 1.41 Å. The Sc(4)-Se(1) bond length is 3.33 Å. In the fifth Sc site, Sc(5) is bonded in a 4-coordinate geometry to one Sc(10), one Sc(4), one Sc(8), and one Se(4) atom. The Sc(5)-Sc(10) bond length is 1.32 Å. The Sc(5)-Sc(8) bond length is 1.28 Å. The Sc(5)-Se(4) bond length is 1.69 Å. In the sixth Sc site, Sc(6) is bonded in a 5-coordinate geometry to one Sc(3), one Sc(7), one Sc(9), one Se(5), and one Se(6) atom. The Sc(6)-Sc(7) bond length is 1.40 Å. The Sc(6)-Sc(9) bond length is 1.48 Å. The Sc(6)-Se(5) bond length is 1.70 Å. The Sc(6)-Se(6) bond length is 3.09 Å. In the seventh Sc site, Sc(7) is bonded in a distorted single-bond geometry to one Sc(2), one Sc(6), and one Se(4) atom. The Sc(7)-Se(4) bond length is 1.57 Å. In the eighth Sc site, Sc(8) is bonded in a distorted single-bond geometry to one Sc(5) and one Se(4) atom. The Sc(8)-Se(4) bond length is 0.76 Å. In the ninth Sc site, Sc(9) is bonded in a distorted L-shaped geometry to one Sc(6), one Se(2), one Se(4), and one Se(5) atom. The Sc(9)-Se(2) bond length is 3.20 Å. The Sc(9)-Se(4) bond length is 1.30 Å. The Sc(9)-Se(5) bond length is 0.76 Å. In the tenth Sc site, Sc(10) is bonded in a distorted single-bond geometry to one Sc(5) and one Se(5) atom. The Sc(10)-Se(5) bond length is 1.34 Å. There are six inequivalent Se sites. In the first Se site, Se(1) is bonded in a distorted bent 120 degrees geometry to one Sc(4) and one Se(6) atom. The Se(1)-Se(6) bond length is 1.42 Å. In the second Se site, Se(2) is bonded in a 3-coordinate geometry to one Sc(9), one Se(3), and one Se(6) atom. The Se(2)-Se(3) bond length is 1.32 Å. The Se(2)-Se(6) bond length is 2.78 Å. In the third Se site, Se(3) is bonded in a single-bond geometry to one Se(2) atom. In the fourth Se site, Se(4) is bonded in a distorted single-bond geometry to one Sc(5), one Sc(7), one Sc(8), and one Sc(9) atom. In the fifth Se site, Se(5) is bonded in a distorted single-bond geometry to one Sc(10), one Sc(6), and one Sc(9) atom. In the sixth Se site, Se(6) is bonded in a 2-coordinate geometry to one Sc(6), one Se(1), and one Se(2) atom.