data_Yb2Se3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   15.06
_cell_length_b   15.06
_cell_length_c   15.06
_cell_angle_alpha   145.96
_cell_angle_beta   145.96
_cell_angle_gamma   48.9
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Yb2Se3
_chemical_formula_sum   'Yb16 Se24'
_cell_volume   1066.42
_cell_formula_units_Z   8
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
  Yb  Yb0  1  0.38  0.46  0.93  1.0
  Yb  Yb1  1  0.03  0.95  0.64  1.0
  Yb  Yb2  1  0.41  0.0  0.24  1.0
  Yb  Yb3  1  0.8  0.2  0.29  1.0
  Yb  Yb4  1  0.38  0.95  0.93  1.0
  Yb  Yb5  1  0.0  0.0  0.33  1.0
  Yb  Yb6  1  0.44  0.05  0.93  1.0
  Yb  Yb7  1  0.61  0.21  0.57  1.0
  Yb  Yb8  1  0.46  0.97  0.79  1.0
  Yb  Yb9  1  0.2  0.2  0.14  1.0
  Yb  Yb10  1  0.0  0.0  0.1  1.0
  Yb  Yb11  1  0.21  0.2  0.43  1.0
  Yb  Yb12  1  0.36  0.03  0.79  1.0
  Yb  Yb13  1  0.41  0.0  0.47  1.0
  Yb  Yb14  1  0.95  0.97  0.78  1.0
  Yb  Yb15  1  0.46  0.44  0.07  1.0
  Se  Se16  1  0.6  0.2  0.89  1.0
  Se  Se17  1  0.14  0.54  0.18  1.0
  Se  Se18  1  0.81  0.21  0.17  1.0
  Se  Se19  1  0.01  0.8  0.68  1.0
  Se  Se20  1  0.81  0.2  0.68  1.0
  Se  Se21  1  0.27  0.87  0.89  1.0
  Se  Se22  1  0.27  0.54  0.97  1.0
  Se  Se23  1  0.13  0.57  1.0  1.0
  Se  Se24  1  0.14  0.87  0.68  1.0
  Se  Se25  1  0.43  0.13  0.43  1.0
  Se  Se26  1  0.28  0.84  0.28  1.0
  Se  Se27  1  0.54  0.55  0.03  1.0
  Se  Se28  1  0.87  0.86  0.75  1.0
  Se  Se29  1  0.98  0.28  0.72  1.0
  Se  Se30  1  0.61  0.6  0.03  1.0
  Se  Se31  1  0.13  0.27  0.54  1.0
  Se  Se32  1  0.21  0.4  0.03  1.0
  Se  Se33  1  0.8  0.6  0.54  1.0
  Se  Se34  1  0.28  0.14  0.82  1.0
  Se  Se35  1  0.54  0.43  0.57  1.0
  Se  Se36  1  0.87  0.98  0.29  1.0
  Se  Se37  1  0.61  0.81  0.83  1.0
  Se  Se38  1  0.98  0.13  0.14  1.0
  Se  Se39  1  0.43  0.28  0.43  1.0

data_Yb2Se3
_symmetry_space_group_name_H-M   P1
_cell_length_a   8.82
_cell_length_b   8.82
_cell_length_c   15.06
_cell_angle_alpha   107.02
_cell_angle_beta   107.02
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Yb2Se3
_chemical_formula_sum   'Yb16 Se24'
_cell_volume   1066.42
_cell_formula_units_Z   8
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
  Yb  Yb0  1  0.03  0.95  0.4  1.0
  Yb  Yb1  1  0.06  0.2  0.26  1.0
  Yb  Yb2  1  0.12  0.05  0.56  1.0
  Yb  Yb3  1  0.18  0.97  0.64  1.0
  Yb  Yb4  1  0.19  0.97  0.14  1.0
  Yb  Yb5  1  0.24  0.03  0.61  1.0
  Yb  Yb6  1  0.31  0.95  0.34  1.0
  Yb  Yb7  1  0.37  0.44  0.83  1.0
  Yb  Yb8  1  0.53  0.46  0.9  1.0
  Yb  Yb9  1  0.53  0.0  0.94  1.0
  Yb  Yb10  1  0.64  0.21  0.25  1.0
  Yb  Yb11  1  0.67  0.0  0.67  1.0
  Yb  Yb12  1  0.76  0.0  0.17  1.0
  Yb  Yb13  1  0.78  0.2  0.99  1.0
  Yb  Yb14  1  0.9  0.0  0.9  1.0
  Yb  Yb15  1  0.91  0.2  0.71  1.0
  Se  Se16  1  0.04  0.21  0.85  1.0
  Se  Se17  1  0.06  0.6  0.87  1.0
  Se  Se18  1  0.11  0.86  0.98  1.0
  Se  Se19  1  0.12  0.8  0.13  1.0
  Se  Se20  1  0.19  0.87  0.33  1.0
  Se  Se21  1  0.31  0.2  0.91  1.0
  Se  Se22  1  0.32  0.14  0.6  1.0
  Se  Se23  1  0.36  0.54  0.51  1.0
  Se  Se24  1  0.37  0.4  0.58  1.0
  Se  Se25  1  0.51  0.2  0.32  1.0
  Se  Se26  1  0.52  0.55  0.06  1.0
  Se  Se27  1  0.55  0.84  0.83  1.0
  Se  Se28  1  0.56  0.28  0.54  1.0
  Se  Se29  1  0.57  0.6  0.18  1.0
  Se  Se30  1  0.58  0.57  0.71  1.0
  Se  Se31  1  0.58  0.54  0.84  1.0
  Se  Se32  1  0.69  0.98  0.56  1.0
  Se  Se33  1  0.7  0.13  0.13  1.0
  Se  Se34  1  0.73  0.27  0.86  1.0
  Se  Se35  1  0.85  0.28  0.28  1.0
  Se  Se36  1  0.85  0.43  0.39  1.0
  Se  Se37  1  0.98  0.87  0.24  1.0
  Se  Se38  1  0.98  0.81  0.58  1.0
  Se  Se39  1  0.99  0.13  0.97  1.0

Yb Yb Yb Yb Yb Yb Yb Yb Yb Yb Yb Yb Yb Yb Yb Yb Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se
Yb Yb Yb Yb Yb Yb Yb Yb Yb Yb Yb Yb Yb Yb Yb Yb Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se 0 22 o o o 0 15 o o + 1 24 o o o 2 25 o o o 2 21 o - - 3 18 o o o 4 24 o o o 4 21 o o o 4 6 o + o 5 36 - - o 6 12 o o o 7 25 o o o 7 39 o o o 7 20 o o o 8 12 o + o 8 37 o o o 9 39 o o o 10 38 - o o 10 11 o o o 10 28 - - - 11 38 - o o 11 31 o o o 12 34 o o o 13 26 o - o 13 16 o o o 14 19 + o o 14 28 o o o 16 18 o o + 17 32 o o o 18 38 o o o 19 21 o o o 19 28 - o o 21 24 o o o 22 23 o o o 23 32 o o + 23 26 o o + 27 30 o o o 28 33 o o o 28 38 o + + 29 32 + o + 32 34 o o - 35 39 o o o 
Yb2Se3 crystallizes in the triclinic P1 space group. There are sixteen inequivalent Yb sites. In the first Yb site, Yb(1) is bonded in a 5-coordinate geometry to one Yb(16), one Se(1), one Se(12), one Se(16), and one Se(7) atom. The Yb(1)-Yb(16) bond length is 1.49 Å. The Yb(1)-Se(1) bond length is 3.04 Å. The Yb(1)-Se(12) bond length is 2.25 Å. The Yb(1)-Se(16) bond length is 2.55 Å. The Yb(1)-Se(7) bond length is 1.49 Å. In the second Yb site, Yb(2) is bonded in a single-bond geometry to one Se(14) and one Se(9) atom. The Yb(2)-Se(14) bond length is 3.67 Å. The Yb(2)-Se(9) bond length is 1.25 Å. In the third Yb site, Yb(3) is bonded in a 1-coordinate geometry to one Se(10) and one Se(6) atom. The Yb(3)-Se(10) bond length is 1.49 Å. The Yb(3)-Se(6) bond length is 2.40 Å. In the fourth Yb site, Yb(4) is bonded in a distorted single-bond geometry to one Se(14), one Se(18), and one Se(3) atom. The Yb(4)-Se(14) bond length is 3.56 Å. The Yb(4)-Se(18) bond length is 3.67 Å. The Yb(4)-Se(3) bond length is 2.04 Å. In the fifth Yb site, Yb(5) is bonded in a 2-coordinate geometry to one Yb(7), one Se(6), and one Se(9) atom. The Yb(5)-Yb(7) bond length is 2.14 Å. The Yb(5)-Se(6) bond length is 2.24 Å. The Yb(5)-Se(9) bond length is 2.07 Å. In the sixth Yb site, Yb(6) is bonded in a single-bond geometry to one Se(14) and one Se(21) atom. The Yb(6)-Se(14) bond length is 3.50 Å. The Yb(6)-Se(21) bond length is 1.63 Å. In the seventh Yb site, Yb(7) is bonded in a 5-coordinate geometry to one Yb(13), one Yb(5), one Yb(9), one Se(19), and one Se(22) atom. The Yb(7)-Yb(13) bond length is 1.14 Å. The Yb(7)-Yb(9) bond length is 1.49 Å. The Yb(7)-Se(19) bond length is 1.81 Å. The Yb(7)-Se(22) bond length is 2.63 Å. In the eighth Yb site, Yb(8) is bonded in a 3-coordinate geometry to one Se(10), one Se(20), one Se(24), and one Se(5) atom. The Yb(8)-Se(10) bond length is 2.06 Å. The Yb(8)-Se(20) bond length is 2.62 Å. The Yb(8)-Se(24) bond length is 1.86 Å. The Yb(8)-Se(5) bond length is 1.71 Å. In the ninth Yb site, Yb(9) is bonded in a 3-coordinate geometry to one Yb(13), one Yb(7), and one Se(22) atom. The Yb(9)-Yb(13) bond length is 1.06 Å. The Yb(9)-Se(22) bond length is 2.10 Å. In the tenth Yb site, Yb(10) is bonded in a distorted single-bond geometry to one Se(24) atom. The Yb(10)-Se(24) bond length is 2.04 Å. In the eleventh Yb site, Yb(11) is bonded in a single-bond geometry to one Se(13) and one Se(23) atom. The Yb(11)-Se(13) bond length is 2.40 Å. The Yb(11)-Se(23) bond length is 1.34 Å. In the twelfth Yb site, Yb(12) is bonded in a 3-coordinate geometry to one Se(10), one Se(16), and one Se(23) atom. The Yb(12)-Se(10) bond length is 2.62 Å. The Yb(12)-Se(16) bond length is 2.03 Å. The Yb(12)-Se(23) bond length is 2.06 Å. In the thirteenth Yb site, Yb(13) is bonded in a distorted single-bond geometry to one Yb(7), one Yb(9), and one Se(19) atom. The Yb(13)-Se(19) bond length is 1.25 Å. In the fourteenth Yb site, Yb(14) is bonded in a 3-coordinate geometry to one Se(1), one Se(10), and one Se(11) atom. The Yb(14)-Se(1) bond length is 2.59 Å. The Yb(14)-Se(10) bond length is 2.72 Å. The Yb(14)-Se(11) bond length is 1.85 Å. In the fifteenth Yb site, Yb(15) is bonded in a distorted single-bond geometry to one Se(13) and one Se(4) atom. The Yb(15)-Se(13) bond length is 2.24 Å. The Yb(15)-Se(4) bond length is 1.53 Å. In the sixteenth Yb site, Yb(16) is bonded in a 4-coordinate geometry to one Yb(1), one Se(1), one Se(17), one Se(18), and one Se(7) atom. The Yb(16)-Se(1) bond length is 2.95 Å. The Yb(16)-Se(17) bond length is 3.60 Å. The Yb(16)-Se(18) bond length is 3.20 Å. The Yb(16)-Se(7) bond length is 1.94 Å. There are twenty-four inequivalent Se sites. In the first Se site, Se(1) is bonded in a 4-coordinate geometry to one Yb(1), one Yb(14), one Yb(16), and one Se(3) atom. The Se(1)-Se(3) bond length is 2.32 Å. In the second Se site, Se(2) is bonded in a single-bond geometry to one Se(14) and one Se(17) atom. The Se(2)-Se(14) bond length is 2.99 Å. The Se(2)-Se(17) bond length is 1.93 Å. In the third Se site, Se(3) is bonded in a single-bond geometry to one Yb(4) and one Se(1) atom. In the fourth Se site, Se(4) is bonded in a single-bond geometry to one Yb(15) atom. In the fifth Se site, Se(5) is bonded in a distorted single-bond geometry to one Yb(8) and one Se(14) atom. The Se(5)-Se(14) bond length is 3.16 Å. In the sixth Se site, Se(6) is bonded in a 2-coordinate geometry to one Yb(3) and one Yb(5) atom. In the seventh Se site, Se(7) is bonded in a 1-coordinate geometry to one Yb(1), one Yb(16), and one Se(8) atom. The Se(7)-Se(8) bond length is 2.18 Å. In the eighth Se site, Se(8) is bonded in a 3-coordinate geometry to one Se(11), one Se(14), one Se(17), and one Se(7) atom. The Se(8)-Se(11) bond length is 2.61 Å. The Se(8)-Se(14) bond length is 2.96 Å. The Se(8)-Se(17) bond length is 2.36 Å. In the ninth Se site, Se(9) is bonded in a distorted bent 120 degrees geometry to one Yb(2) and one Yb(5) atom. In the tenth Se site, Se(10) is bonded in a distorted single-bond geometry to one Yb(12), one Yb(14), one Yb(3), and one Yb(8) atom. In the eleventh Se site, Se(11) is bonded in a distorted single-bond geometry to one Yb(14) and one Se(8) atom. In the twelfth Se site, Se(12) is bonded in a distorted single-bond geometry to one Yb(1) and one Se(15) atom. The Se(12)-Se(15) bond length is 1.68 Å. In the thirteenth Se site, Se(13) is bonded in a distorted water-like geometry to one Yb(11), one Yb(15), and one Se(18) atom. The Se(13)-Se(18) bond length is 2.33 Å. In the fourteenth Se site, Se(14) is bonded in a 9-coordinate geometry to one Yb(2), one Yb(4), one Yb(6), one Se(17), one Se(19), one Se(2), one Se(21), one Se(5), and one Se(8) atom. The Se(14)-Se(17) bond length is 2.13 Å. The Se(14)-Se(19) bond length is 2.87 Å. The Se(14)-Se(21) bond length is 2.94 Å. In the fifteenth Se site, Se(15) is bonded in a single-bond geometry to one Se(12) atom. In the sixteenth Se site, Se(16) is bonded in a 1-coordinate geometry to one Yb(1) and one Yb(12) atom. In the seventeenth Se site, Se(17) is bonded in a 5-coordinate geometry to one Yb(16), one Se(14), one Se(19), one Se(2), and one Se(8) atom. The Se(17)-Se(19) bond length is 2.38 Å. In the eighteenth Se site, Se(18) is bonded in a 3-coordinate geometry to one Yb(16), one Yb(4), and one Se(13) atom. In the nineteenth Se site, Se(19) is bonded in a single-bond geometry to one Yb(13), one Yb(7), one Se(14), and one Se(17) atom. In the twentieth Se site, Se(20) is bonded in a 2-coordinate geometry to one Yb(8) and one Se(24) atom. The Se(20)-Se(24) bond length is 1.80 Å. In the twenty-first Se site, Se(21) is bonded in a distorted single-bond geometry to one Yb(6) and one Se(14) atom. In the twenty-second Se site, Se(22) is bonded in a distorted single-bond geometry to one Yb(7) and one Yb(9) atom. In the twenty-third Se site, Se(23) is bonded in a distorted single-bond geometry to one Yb(11) and one Yb(12) atom. In the twenty-fourth Se site, Se(24) is bonded in a distorted bent 150 degrees geometry to one Yb(10), one Yb(8), and one Se(20) atom.