data_ErNi7B3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.47
_cell_length_b   9.47
_cell_length_c   9.47
_cell_angle_alpha   132.45
_cell_angle_beta   132.45
_cell_angle_gamma   69.52
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ErNi7B3
_chemical_formula_sum   'Er4 Ni28 B12'
_cell_volume   453.35
_cell_formula_units_Z   4
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
  Er  Er0  1  0.0  0.0  0.14  1.0
  Er  Er1  1  0.82  0.0  0.25  1.0
  Er  Er2  1  0.82  0.0  0.53  1.0
  Er  Er3  1  0.0  0.0  0.42  1.0
  Ni  Ni4  1  0.38  0.38  0.78  1.0
  Ni  Ni5  1  0.62  0.38  0.78  1.0
  Ni  Ni6  1  0.38  0.62  0.78  1.0
  Ni  Ni7  1  0.43  0.25  0.89  1.0
  Ni  Ni8  1  0.0  0.2  0.12  1.0
  Ni  Ni9  1  0.62  0.0  0.23  1.0
  Ni  Ni10  1  0.02  0.0  0.23  1.0
  Ni  Ni11  1  0.57  0.38  0.89  1.0
  Ni  Ni12  1  0.82  0.2  0.55  1.0
  Ni  Ni13  1  0.2  0.0  0.44  1.0
  Ni  Ni14  1  0.62  0.82  0.66  1.0
  Ni  Ni15  1  0.82  0.62  0.34  1.0
  Ni  Ni16  1  0.0  0.24  0.66  1.0
  Ni  Ni17  1  0.58  0.0  0.77  1.0
  Ni  Ni18  1  0.06  0.0  0.77  1.0
  Ni  Ni19  1  0.82  0.76  0.01  1.0
  Ni  Ni20  1  0.82  0.24  0.01  1.0
  Ni  Ni21  1  0.24  0.0  0.9  1.0
  Ni  Ni22  1  0.58  0.82  0.12  1.0
  Ni  Ni23  1  0.82  0.58  0.88  1.0
  Ni  Ni24  1  0.57  0.25  0.89  1.0
  Ni  Ni25  1  0.43  0.43  0.0  1.0
  Ni  Ni26  1  0.0  0.73  0.94  1.0
  Ni  Ni27  1  0.91  0.82  0.83  1.0
  Ni  Ni28  1  0.09  0.82  0.83  1.0
  Ni  Ni29  1  0.0  0.91  0.94  1.0
  Ni  Ni30  1  0.82  0.8  0.55  1.0
  Ni  Ni31  1  0.43  0.38  0.89  1.0
  B  B32  1  0.4  0.91  0.72  1.0
  B  B33  1  0.91  0.4  0.83  1.0
  B  B34  1  0.91  0.42  0.06  1.0
  B  B35  1  0.42  0.91  0.94  1.0
  B  B36  1  0.91  0.21  0.06  1.0
  B  B37  1  0.21  0.91  0.94  1.0
  B  B38  1  0.0  0.0  0.91  1.0
  B  B39  1  0.0  0.82  0.8  1.0
  B  B40  1  0.0  0.82  0.98  1.0
  B  B41  1  0.0  0.0  0.65  1.0
  B  B42  1  0.6  0.91  0.72  1.0
  B  B43  1  0.91  0.6  0.83  1.0

data_ErNi7B3
_symmetry_space_group_name_H-M   P1
_cell_length_a   7.63
_cell_length_b   7.63
_cell_length_c   9.47
_cell_angle_alpha   113.78
_cell_angle_beta   113.78
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ErNi7B3
_chemical_formula_sum   'Er4 Ni28 B12'
_cell_volume   453.35
_cell_formula_units_Z   4
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
  Er  Er0  1  0.14  0.14  0.14  1.0
  Er  Er1  1  0.25  0.43  0.43  1.0
  Er  Er2  1  0.42  0.42  0.42  1.0
  Er  Er3  1  0.53  0.71  0.71  1.0
  Ni  Ni4  1  0.02  0.74  0.93  1.0
  Ni  Ni5  1  0.02  0.93  0.11  1.0
  Ni  Ni6  1  0.04  0.94  0.04  1.0
  Ni  Ni7  1  0.16  0.39  0.78  1.0
  Ni  Ni8  1  0.22  0.94  0.22  1.0
  Ni  Ni9  1  0.23  0.61  0.61  1.0
  Ni  Ni10  1  0.23  0.21  0.21  1.0
  Ni  Ni11  1  0.25  0.2  0.43  1.0
  Ni  Ni12  1  0.3  0.06  0.48  1.0
  Ni  Ni13  1  0.31  0.54  0.73  1.0
  Ni  Ni14  1  0.35  0.73  0.53  1.0
  Ni  Ni15  1  0.39  0.16  0.78  1.0
  Ni  Ni16  1  0.39  0.39  0.01  1.0
  Ni  Ni17  1  0.42  0.66  0.42  1.0
  Ni  Ni18  1  0.44  0.24  0.24  1.0
  Ni  Ni19  1  0.5  0.32  0.94  1.0
  Ni  Ni20  1  0.5  0.46  0.07  1.0
  Ni  Ni21  1  0.57  0.57  0.13  1.0
  Ni  Ni22  1  0.64  0.32  0.07  1.0
  Ni  Ni23  1  0.64  0.46  0.21  1.0
  Ni  Ni24  1  0.72  0.52  0.9  1.0
  Ni  Ni25  1  0.75  0.73  0.93  1.0
  Ni  Ni26  1  0.77  0.19  0.19  1.0
  Ni  Ni27  1  0.77  0.71  0.71  1.0
  Ni  Ni28  1  0.77  0.2  0.96  1.0
  Ni  Ni29  1  0.84  0.05  0.23  1.0
  Ni  Ni30  1  0.9  0.66  0.66  1.0
  Ni  Ni31  1  0.92  0.12  0.92  1.0
  B  B32  1  0.04  0.73  0.82  1.0
  B  B33  1  0.04  0.53  0.62  1.0
  B  B34  1  0.16  0.98  0.16  1.0
  B  B35  1  0.23  0.93  0.32  1.0
  B  B36  1  0.44  0.93  0.53  1.0
  B  B37  1  0.64  0.15  0.73  1.0
  B  B38  1  0.65  0.65  0.65  1.0
  B  B39  1  0.81  0.12  0.21  1.0
  B  B40  1  0.81  0.33  0.42  1.0
  B  B41  1  0.84  0.15  0.93  1.0
  B  B42  1  0.91  0.91  0.91  1.0
  B  B43  1  0.98  0.8  0.98  1.0

Er Er Er Er Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni B B B B B B B B B B B B
Er Er Er Er Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni B B B B B B B B B B B B 0 10 o o o 1 3 + o o 2 41 + o o 3 13 o o o 4 31 o o o 4 6 o o o 4 11 o o o 5 11 o o o 5 34 o o + 6 35 o o o 6 22 o o + 7 31 o o o 7 25 o o + 7 24 o o o 8 36 - o o 8 34 - o o 9 22 o - o 9 35 o - - 10 13 o o o 11 31 o o o 11 24 o o o 12 16 + o o 12 33 o o o 14 42 o o o 14 32 o o o 15 30 o o o 16 33 - o o 17 42 o - o 17 32 o - o 18 41 o o o 18 21 o o o 19 23 o o - 20 36 o o o 20 34 o o o 21 37 o - o 21 35 o - o 22 35 o o - 23 33 o o o 23 43 o o o 24 31 o o o 25 31 o o - 26 40 o o o 26 43 - o o 27 29 + o o 28 39 o o o 28 37 o o o 29 38 o + o 30 39 + o o 32 42 o o o 32 35 o o o 33 34 o o + 34 36 o o o 35 37 o o o 38 39 o - o 
ErNi7B3 crystallizes in the triclinic P1 space group. There are four inequivalent Er sites. In the first Er site, Er(1) is bonded in a 3-coordinate geometry to one Ni(26), one Ni(7), and one B(9) atom. The Er(1)-Ni(26) bond length is 1.39 Å. The Er(1)-Ni(7) bond length is 0.76 Å. The Er(1)-B(9) bond length is 1.32 Å. In the second Er site, Er(2) is bonded in a 3-coordinate geometry to one Er(4), one Ni(16), and one Ni(6) atom. The Er(2)-Er(4) bond length is 1.36 Å. The Er(2)-Ni(16) bond length is 1.81 Å. The Er(2)-Ni(6) bond length is 1.78 Å. In the third Er site, Er(3) is bonded in a 1-coordinate geometry to one Ni(19), one Ni(27), one Ni(9), and one B(10) atom. The Er(3)-Ni(19) bond length is 2.23 Å. The Er(3)-Ni(27) bond length is 2.03 Å. The Er(3)-Ni(9) bond length is 1.78 Å. The Er(3)-B(10) bond length is 1.28 Å. In the fourth Er site, Er(4) is bonded in a 5-coordinate geometry to one Er(2), one Ni(10), one Ni(13), one Ni(7), and one B(10) atom. The Er(4)-Ni(10) bond length is 1.78 Å. The Er(4)-Ni(13) bond length is 1.81 Å. The Er(4)-Ni(7) bond length is 1.94 Å. The Er(4)-B(10) bond length is 2.14 Å. There are twenty-eight inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a distorted single-bond geometry to one Ni(28), one Ni(3), and one Ni(8) atom. The Ni(1)-Ni(28) bond length is 0.81 Å. The Ni(1)-Ni(3) bond length is 2.19 Å. The Ni(1)-Ni(8) bond length is 1.28 Å. In the second Ni site, Ni(2) is bonded in a distorted L-shaped geometry to one Ni(8) and one B(3) atom. The Ni(2)-Ni(8) bond length is 1.40 Å. The Ni(2)-B(3) bond length is 2.08 Å. In the third Ni site, Ni(3) is bonded in a 3-coordinate geometry to one Ni(1), one Ni(19), and one B(4) atom. The Ni(3)-Ni(19) bond length is 1.90 Å. The Ni(3)-B(4) bond length is 2.08 Å. In the fourth Ni site, Ni(4) is bonded in a 2-coordinate geometry to one Ni(21) and one Ni(28) atom. The Ni(4)-Ni(21) bond length is 1.28 Å. The Ni(4)-Ni(28) bond length is 1.28 Å. In the fifth Ni site, Ni(5) is bonded in a distorted single-bond geometry to one B(5) atom. The Ni(5)-B(5) bond length is 0.67 Å. In the sixth Ni site, Ni(6) is bonded in a 3-coordinate geometry to one Er(2), one Ni(19), and one B(4) atom. The Ni(6)-Ni(19) bond length is 1.32 Å. The Ni(6)-B(4) bond length is 1.63 Å. In the seventh Ni site, Ni(7) is bonded in a single-bond geometry to one Er(1), one Er(4), and one Ni(10) atom. The Ni(7)-Ni(10) bond length is 1.53 Å. In the eighth Ni site, Ni(8) is bonded in a 4-coordinate geometry to one Ni(1), one Ni(2), one Ni(21), and one Ni(28) atom. The Ni(8)-Ni(21) bond length is 1.28 Å. The Ni(8)-Ni(28) bond length is 1.28 Å. In the ninth Ni site, Ni(9) is bonded in a 3-coordinate geometry to one Er(3), one Ni(13), and one B(2) atom. The Ni(9)-Ni(13) bond length is 1.32 Å. The Ni(9)-B(2) bond length is 1.63 Å. In the tenth Ni site, Ni(10) is bonded in a 2-coordinate geometry to one Er(4) and one Ni(7) atom. In the eleventh Ni site, Ni(11) is bonded in a single-bond geometry to one B(11) atom. The Ni(11)-B(11) bond length is 0.67 Å. In the twelfth Ni site, Ni(12) is bonded in a 1-coordinate geometry to one Ni(27) atom. The Ni(12)-Ni(27) bond length is 1.53 Å. In the thirteenth Ni site, Ni(13) is bonded in a 2-coordinate geometry to one Er(4) and one Ni(9) atom. In the fourteenth Ni site, Ni(14) is bonded in a single-bond geometry to one Ni(21), one B(1), and one B(11) atom. The Ni(14)-Ni(21) bond length is 1.80 Å. The Ni(14)-B(1) bond length is 1.86 Å. The Ni(14)-B(11) bond length is 0.69 Å. In the fifteenth Ni site, Ni(15) is bonded in a distorted single-bond geometry to one Ni(18) and one B(10) atom. The Ni(15)-Ni(18) bond length is 1.28 Å. The Ni(15)-B(10) bond length is 0.87 Å. In the sixteenth Ni site, Ni(16) is bonded in a 2-coordinate geometry to one Er(2) and one Ni(20) atom. The Ni(16)-Ni(20) bond length is 1.28 Å. In the seventeenth Ni site, Ni(17) is bonded in a single-bond geometry to one Ni(21), one B(3), and one B(5) atom. The Ni(17)-Ni(21) bond length is 1.80 Å. The Ni(17)-B(3) bond length is 1.86 Å. The Ni(17)-B(5) bond length is 0.69 Å. In the eighteenth Ni site, Ni(18) is bonded in a distorted T-shaped geometry to one Ni(15), one B(4), and one B(6) atom. The Ni(18)-B(4) bond length is 1.53 Å. The Ni(18)-B(6) bond length is 1.31 Å. In the nineteenth Ni site, Ni(19) is bonded in a 4-coordinate geometry to one Er(3), one Ni(3), one Ni(6), and one B(4) atom. The Ni(19)-B(4) bond length is 1.87 Å. In the twentieth Ni site, Ni(20) is bonded in a distorted T-shaped geometry to one Ni(16), one B(12), and one B(2) atom. The Ni(20)-B(12) bond length is 1.31 Å. The Ni(20)-B(2) bond length is 1.53 Å. In the twenty-first Ni site, Ni(21) is bonded in a 5-coordinate geometry to one Ni(14), one Ni(17), one Ni(28), one Ni(4), and one Ni(8) atom. The Ni(21)-Ni(28) bond length is 1.46 Å. In the twenty-second Ni site, Ni(22) is bonded in a single-bond geometry to one Ni(28) atom. The Ni(22)-Ni(28) bond length is 0.81 Å. In the twenty-third Ni site, Ni(23) is bonded in a distorted bent 150 degrees geometry to one B(12) and one B(9) atom. The Ni(23)-B(12) bond length is 1.02 Å. The Ni(23)-B(9) bond length is 0.69 Å. In the twenty-fourth Ni site, Ni(24) is bonded in a 3-coordinate geometry to one Ni(26), one B(8), and one B(9) atom. The Ni(24)-Ni(26) bond length is 0.82 Å. The Ni(24)-B(8) bond length is 1.11 Å. The Ni(24)-B(9) bond length is 1.01 Å. In the twenty-fifth Ni site, Ni(25) is bonded in a distorted bent 150 degrees geometry to one B(6) and one B(8) atom. The Ni(25)-B(6) bond length is 1.02 Å. The Ni(25)-B(8) bond length is 0.69 Å. In the twenty-sixth Ni site, Ni(26) is bonded in a 5-coordinate geometry to one Er(1), one Ni(24), one B(7), one B(8), and one B(9) atom. The Ni(26)-B(7) bond length is 1.11 Å. The Ni(26)-B(8) bond length is 1.01 Å. The Ni(26)-B(9) bond length is 1.11 Å. In the twenty-seventh Ni site, Ni(27) is bonded in a 3-coordinate geometry to one Er(3), one Ni(12), and one B(8) atom. The Ni(27)-B(8) bond length is 1.65 Å. In the twenty-eighth Ni site, Ni(28) is bonded in a 2-coordinate geometry to one Ni(1), one Ni(21), one Ni(22), one Ni(4), and one Ni(8) atom. There are twelve inequivalent B sites. In the first B site, B(1) is bonded in a 2-coordinate geometry to one Ni(14) and one B(4) atom. The B(1)-B(4) bond length is 1.96 Å. In the second B site, B(2) is bonded in a distorted bent 120 degrees geometry to one Ni(20) and one Ni(9) atom. In the third B site, B(3) is bonded in a 2-coordinate geometry to one Ni(17) and one Ni(2) atom. In the fourth B site, B(4) is bonded in a 2-coordinate geometry to one Ni(18), one Ni(19), one Ni(3), one Ni(6), and one B(1) atom. In the fifth B site, B(5) is bonded in a linear geometry to one Ni(17) and one Ni(5) atom. In the sixth B site, B(6) is bonded in a distorted bent 120 degrees geometry to one Ni(18) and one Ni(25) atom. In the seventh B site, B(7) is bonded in a 1-coordinate geometry to one Ni(26) atom. In the eighth B site, B(8) is bonded in a 2-coordinate geometry to one Ni(24), one Ni(25), one Ni(26), and one Ni(27) atom. In the ninth B site, B(9) is bonded in a 4-coordinate geometry to one Er(1), one Ni(23), one Ni(24), and one Ni(26) atom. In the tenth B site, B(10) is bonded in a distorted bent 120 degrees geometry to one Er(3), one Er(4), and one Ni(15) atom. In the eleventh B site, B(11) is bonded in a linear geometry to one Ni(11) and one Ni(14) atom. In the twelfth B site, B(12) is bonded in a distorted bent 120 degrees geometry to one Ni(20) and one Ni(23) atom.