data_Gd4NiB13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.36
_cell_length_b   7.36
_cell_length_c   6.98
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Gd4NiB13
_chemical_formula_sum   'Gd8 Ni2 B26'
_cell_volume   377.86
_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
  Gd  Gd0  1  0.36  0.0  0.49  1.0
  Gd  Gd1  1  0.99  0.35  0.49  1.0
  Gd  Gd2  1  0.04  0.03  0.0  1.0
  Gd  Gd3  1  0.31  0.32  0.0  1.0
  Gd  Gd4  1  0.35  0.36  0.49  1.0
  Gd  Gd5  1  0.0  0.99  0.49  1.0
  Gd  Gd6  1  0.32  0.04  0.0  1.0
  Gd  Gd7  1  0.03  0.31  0.0  1.0
  Ni  Ni8  1  0.0  0.0  0.49  1.0
  Ni  Ni9  1  0.68  0.68  0.0  1.0
  B  B10  1  0.0  0.0  0.0  1.0
  B  B11  1  0.68  0.68  0.49  1.0
  B  B12  1  0.99  0.67  0.75  1.0
  B  B13  1  0.36  0.69  0.75  1.0
  B  B14  1  0.67  0.36  0.24  1.0
  B  B15  1  0.69  0.99  0.24  1.0
  B  B16  1  0.69  0.99  0.75  1.0
  B  B17  1  0.67  0.36  0.75  1.0
  B  B18  1  0.99  0.67  0.24  1.0
  B  B19  1  0.36  0.69  0.24  1.0
  B  B20  1  0.29  0.25  0.7  1.0
  B  B21  1  0.06  0.11  0.7  1.0
  B  B22  1  0.97  0.43  0.19  1.0
  B  B23  1  0.39  0.93  0.19  1.0
  B  B24  1  0.11  0.29  0.7  1.0
  B  B25  1  0.25  0.06  0.7  1.0
  B  B26  1  0.93  0.97  0.19  1.0
  B  B27  1  0.43  0.39  0.19  1.0
  B  B28  1  0.06  0.11  0.28  1.0
  B  B29  1  0.29  0.25  0.28  1.0
  B  B30  1  0.39  0.93  0.79  1.0
  B  B31  1  0.97  0.43  0.79  1.0
  B  B32  1  0.25  0.06  0.28  1.0
  B  B33  1  0.11  0.29  0.28  1.0
  B  B34  1  0.43  0.39  0.79  1.0
  B  B35  1  0.93  0.97  0.79  1.0

data_Gd4NiB13
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.98
_cell_length_b   7.36
_cell_length_c   7.36
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Gd4NiB13
_chemical_formula_sum   'Gd8 Ni2 B26'
_cell_volume   377.86
_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
  Gd  Gd0  1  -0.0  0.31  0.32  1.0
  Gd  Gd1  1  -0.0  0.03  0.31  1.0
  Gd  Gd2  1  -0.0  0.32  0.04  1.0
  Gd  Gd3  1  -0.0  0.04  0.03  1.0
  Gd  Gd4  1  0.49  0.0  0.99  1.0
  Gd  Gd5  1  0.49  0.35  0.36  1.0
  Gd  Gd6  1  0.49  0.36  0.0  1.0
  Gd  Gd7  1  0.49  0.99  0.35  1.0
  Ni  Ni8  1  -0.0  0.68  0.68  1.0
  Ni  Ni9  1  0.49  0.0  0.0  1.0
  B  B10  1  0.0  0.0  0.0  1.0
  B  B11  1  0.19  0.39  0.93  1.0
  B  B12  1  0.19  0.43  0.39  1.0
  B  B13  1  0.19  0.93  0.97  1.0
  B  B14  1  0.19  0.97  0.43  1.0
  B  B15  1  0.24  0.36  0.69  1.0
  B  B16  1  0.24  0.67  0.36  1.0
  B  B17  1  0.24  0.69  0.99  1.0
  B  B18  1  0.24  0.99  0.67  1.0
  B  B19  1  0.28  0.06  0.11  1.0
  B  B20  1  0.28  0.11  0.29  1.0
  B  B21  1  0.28  0.25  0.06  1.0
  B  B22  1  0.28  0.29  0.25  1.0
  B  B23  1  0.49  0.68  0.68  1.0
  B  B24  1  0.7  0.06  0.11  1.0
  B  B25  1  0.7  0.11  0.29  1.0
  B  B26  1  0.7  0.25  0.06  1.0
  B  B27  1  0.7  0.29  0.25  1.0
  B  B28  1  0.75  0.36  0.69  1.0
  B  B29  1  0.75  0.67  0.36  1.0
  B  B30  1  0.75  0.69  0.99  1.0
  B  B31  1  0.75  0.99  0.67  1.0
  B  B32  1  0.79  0.39  0.93  1.0
  B  B33  1  0.79  0.43  0.39  1.0
  B  B34  1  0.79  0.93  0.97  1.0
  B  B35  1  0.79  0.97  0.43  1.0

Gd Gd Gd Gd Gd Gd Gd Gd Ni Ni B B B B B B B B B B B B B B B B B B B B B B B B B B
Gd Gd Gd Gd Gd Gd Gd Gd Ni Ni B B B B B B B B B B B B B B B B B B B B B B B B B B 0 32 o o o 0 25 o o o 0 11 o - o 1 33 + o o 1 24 + o o 1 11 o o o 2 10 o o o 2 6 o o o 2 7 o o o 2 26 - - o 2 35 - - - 3 29 o o o 3 7 o o o 3 6 o o o 3 34 o o - 3 27 o o o 4 29 o o o 4 20 o o o 4 11 o o o 5 8 o + o 5 11 - o o 6 32 o o o 6 30 o - - 6 23 o - o 7 31 - o - 7 22 - o o 7 33 o o o 8 11 - - o 9 34 o o - 9 17 o o - 9 27 o o o 9 14 o o o 9 30 o o - 9 13 o o - 9 23 o o o 9 19 o o o 9 31 o o - 9 12 o o - 9 22 o o o 9 18 o o o 9 35 o o - 9 16 o o - 9 10 + + o 9 26 o o o 9 15 o o o 9 11 o o o 9 11 o o - 10 26 - - o 10 35 - - - 11 27 o o o 11 14 o o o 11 34 o o o 11 17 o o o 11 23 o o o 11 19 o o o 11 30 o o o 11 13 o o o 11 22 o o o 11 18 o o o 11 31 o o o 11 12 o o o 11 26 o o o 11 15 o o o 11 35 o o o 11 16 o o o 12 31 o o o 13 30 o o o 14 27 o o o 15 26 o o o 16 35 o o o 17 34 o o o 18 22 o o o 19 23 o o o 20 25 o o o 20 24 o o o 20 34 o o o 21 35 - - o 21 25 o o o 21 24 o o o 22 33 + o o 23 32 o + o 24 31 - o o 25 30 o - o 26 28 + + o 27 29 o o o 28 32 o o o 28 33 o o o 29 32 o o o 29 33 o o o 
Gd4NiB13 crystallizes in the triclinic P1 space group. There are eight inequivalent Gd sites. In the first Gd site, Gd(1) is bonded in a distorted bent 120 degrees geometry to one B(16), one B(2), one B(23), one B(6), and one B(7) atom. The Gd(1)-B(16) bond length is 1.77 Å. The Gd(1)-B(2) bond length is 3.33 Å. The Gd(1)-B(23) bond length is 1.77 Å. The Gd(1)-B(6) bond length is 2.96 Å. The Gd(1)-B(7) bond length is 2.96 Å. In the second Gd site, Gd(2) is bonded in a distorted bent 120 degrees geometry to one B(15), one B(2), one B(24), one B(3), and one B(9) atom. The Gd(2)-B(15) bond length is 1.77 Å. The Gd(2)-B(2) bond length is 3.33 Å. The Gd(2)-B(24) bond length is 1.77 Å. The Gd(2)-B(3) bond length is 2.94 Å. The Gd(2)-B(9) bond length is 2.94 Å. In the third Gd site, Gd(3) is bonded in a single-bond geometry to one B(1), one B(12), one B(17), one B(19), and one B(26) atom. The Gd(3)-B(1) bond length is 0.40 Å. The Gd(3)-B(12) bond length is 2.15 Å. The Gd(3)-B(17) bond length is 1.65 Å. The Gd(3)-B(19) bond length is 2.01 Å. The Gd(3)-B(26) bond length is 1.77 Å. In the fourth Gd site, Gd(4) is bonded in a 2-coordinate geometry to one B(11), one B(18), one B(20), and one B(25) atom. The Gd(4)-B(11) bond length is 2.15 Å. The Gd(4)-B(18) bond length is 1.65 Å. The Gd(4)-B(20) bond length is 2.01 Å. The Gd(4)-B(25) bond length is 1.77 Å. In the fifth Gd site, Gd(5) is bonded in a distorted bent 120 degrees geometry to one B(11), one B(2), and one B(20) atom. The Gd(5)-B(11) bond length is 1.77 Å. The Gd(5)-B(2) bond length is 3.33 Å. The Gd(5)-B(20) bond length is 1.77 Å. In the sixth Gd site, Gd(6) is bonded in a single-bond geometry to one Ni(1), one B(17), one B(2), one B(26), one B(3), and one B(9) atom. The Gd(6)-Ni(1) bond length is 0.06 Å. The Gd(6)-B(17) bond length is 2.15 Å. The Gd(6)-B(2) bond length is 3.33 Å. The Gd(6)-B(26) bond length is 2.15 Å. The Gd(6)-B(3) bond length is 2.96 Å. The Gd(6)-B(9) bond length is 2.96 Å. In the seventh Gd site, Gd(7) is bonded in a 2-coordinate geometry to one B(14), one B(16), one B(21), and one B(23) atom. The Gd(7)-B(14) bond length is 1.65 Å. The Gd(7)-B(16) bond length is 2.15 Å. The Gd(7)-B(21) bond length is 1.77 Å. The Gd(7)-B(23) bond length is 2.01 Å. In the eighth Gd site, Gd(8) is bonded in a 2-coordinate geometry to one B(13), one B(15), one B(22), and one B(24) atom. The Gd(8)-B(13) bond length is 1.65 Å. The Gd(8)-B(15) bond length is 2.15 Å. The Gd(8)-B(22) bond length is 1.77 Å. The Gd(8)-B(24) bond length is 2.01 Å. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a single-bond geometry to one Gd(6), one B(12), one B(17), one B(19), and one B(26) atom. The Ni(1)-B(12) bond length is 1.75 Å. The Ni(1)-B(17) bond length is 2.14 Å. The Ni(1)-B(19) bond length is 1.75 Å. The Ni(1)-B(26) bond length is 2.14 Å. In the second Ni site, Ni(2) is bonded in a 4-coordinate geometry to one B(9) atom. The Ni(2)-B(9) bond length is 2.84 Å. There are twenty-six inequivalent B sites. In the first B site, B(1) is bonded in a single-bond geometry to one Gd(3), one B(17), and one B(26) atom. The B(1)-B(17) bond length is 1.46 Å. The B(1)-B(26) bond length is 1.59 Å. In the second B site, B(2) is bonded in a square co-planar geometry to one Gd(1), one Gd(2), one Gd(5), and one Gd(6) atom. In the third B site, B(3) is bonded in a 4-coordinate geometry to one Gd(2), one Gd(6), one B(22), and one B(26) atom. The B(3)-B(22) bond length is 1.82 Å. The B(3)-B(26) bond length is 2.28 Å. In the fourth B site, B(4) is bonded in a 1-coordinate geometry to one B(21) atom. The B(4)-B(21) bond length is 1.82 Å. In the fifth B site, B(5) is bonded in a 1-coordinate geometry to one B(18) atom. The B(5)-B(18) bond length is 1.82 Å. In the sixth B site, B(6) is bonded in a 3-coordinate geometry to one Gd(1), one B(14), and one B(17) atom. The B(6)-B(14) bond length is 2.28 Å. The B(6)-B(17) bond length is 1.82 Å. In the seventh B site, B(7) is bonded in a 3-coordinate geometry to one Gd(1), one B(21), and one B(26) atom. The B(7)-B(21) bond length is 2.28 Å. The B(7)-B(26) bond length is 1.82 Å. In the eighth B site, B(8) is bonded in a 1-coordinate geometry to one B(25) atom. The B(8)-B(25) bond length is 1.82 Å. In the ninth B site, B(9) is bonded in a 5-coordinate geometry to one Gd(2), one Gd(6), one Ni(2), one B(13), and one B(17) atom. The B(9)-B(13) bond length is 1.82 Å. The B(9)-B(17) bond length is 2.28 Å. In the tenth B site, B(10) is bonded in a 1-coordinate geometry to one B(14) atom. The B(10)-B(14) bond length is 1.82 Å. In the eleventh B site, B(11) is bonded in a 5-coordinate geometry to one Gd(4), one Gd(5), one B(15), one B(16), and one B(25) atom. The B(11)-B(15) bond length is 1.41 Å. The B(11)-B(16) bond length is 1.41 Å. The B(11)-B(25) bond length is 1.52 Å. In the twelfth B site, B(12) is bonded in a 5-coordinate geometry to one Gd(3), one Ni(1), one B(15), one B(16), and one B(26) atom. The B(12)-B(15) bond length is 1.41 Å. The B(12)-B(16) bond length is 1.41 Å. The B(12)-B(26) bond length is 1.52 Å. In the thirteenth B site, B(13) is bonded in a distorted single-bond geometry to one Gd(8), one B(24), and one B(9) atom. The B(13)-B(24) bond length is 1.52 Å. In the fourteenth B site, B(14) is bonded in a distorted single-bond geometry to one Gd(7), one B(10), one B(23), and one B(6) atom. The B(14)-B(23) bond length is 1.52 Å. In the fifteenth B site, B(15) is bonded in a 5-coordinate geometry to one Gd(2), one Gd(8), one B(11), one B(12), and one B(22) atom. The B(15)-B(22) bond length is 1.52 Å. In the sixteenth B site, B(16) is bonded in a 5-coordinate geometry to one Gd(1), one Gd(7), one B(11), one B(12), and one B(21) atom. The B(16)-B(21) bond length is 1.52 Å. In the seventeenth B site, B(17) is bonded in a 7-coordinate geometry to one Gd(3), one Gd(6), one Ni(1), one B(1), one B(19), one B(6), and one B(9) atom. The B(17)-B(19) bond length is 1.52 Å. In the eighteenth B site, B(18) is bonded in a distorted single-bond geometry to one Gd(4), one B(20), and one B(5) atom. The B(18)-B(20) bond length is 1.52 Å. In the nineteenth B site, B(19) is bonded in a 5-coordinate geometry to one Gd(3), one Ni(1), one B(17), one B(23), and one B(24) atom. The B(19)-B(23) bond length is 1.41 Å. The B(19)-B(24) bond length is 1.41 Å. In the twentieth B site, B(20) is bonded in a 5-coordinate geometry to one Gd(4), one Gd(5), one B(18), one B(23), and one B(24) atom. The B(20)-B(23) bond length is 1.41 Å. The B(20)-B(24) bond length is 1.41 Å. In the twenty-first B site, B(21) is bonded in a 1-coordinate geometry to one Gd(7), one B(16), one B(4), and one B(7) atom. In the twenty-second B site, B(22) is bonded in a 1-coordinate geometry to one Gd(8), one B(15), and one B(3) atom. In the twenty-third B site, B(23) is bonded in a 5-coordinate geometry to one Gd(1), one Gd(7), one B(14), one B(19), and one B(20) atom. In the twenty-fourth B site, B(24) is bonded in a 5-coordinate geometry to one Gd(2), one Gd(8), one B(13), one B(19), and one B(20) atom. In the twenty-fifth B site, B(25) is bonded in a 1-coordinate geometry to one Gd(4), one B(11), and one B(8) atom. In the twenty-sixth B site, B(26) is bonded in a 7-coordinate geometry to one Gd(3), one Gd(6), one Ni(1), one B(1), one B(12), one B(3), and one B(7) atom.