The material described by Sm3Ni7B2 crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Sm sites. In the first Sm site, Sm(1) is bonded in a 20-coordinate geometry to two equivalent Sm(2), twelve equivalent Ni(2), three equivalent B(1), and three equivalent B(2) atoms. In the second Sm site, Sm(2) is bonded in a 12-coordinate geometry to one Sm(1), three equivalent Ni(1), and nine equivalent Ni(2) atoms. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to six equivalent Sm(2) and six equivalent Ni(2) atoms to form edge-sharing NiSm6Ni6 cuboctahedra. In the second Ni site, Ni(2) is bonded in a distorted L-shaped geometry to two equivalent Sm(1), three equivalent Sm(2), one Ni(1), one B(1), and one B(2) atom. There are two inequivalent B sites. In the first B site, B(1) is bonded in a 6-coordinate geometry to three equivalent Sm(1) and six equivalent Ni(2) atoms. In the second B site, B(2) is bonded in a 6-coordinate geometry to three equivalent Sm(1) and six equivalent Ni(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sm3Ni7B2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.160
_cell_length_b   5.160
_cell_length_c   14.418
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   332.452
_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
  Sm  Sm0  1  0.333  0.667  0.750  1.0
  Sm  Sm1  1  0.667  0.333  0.250  1.0
  Sm  Sm2  1  0.333  0.667  0.531  1.0
  Sm  Sm3  1  0.667  0.333  0.031  1.0
  Sm  Sm4  1  0.667  0.333  0.469  1.0
  Sm  Sm5  1  0.333  0.667  0.969  1.0
  Ni  Ni6  1  0.000  0.000  0.000  1.0
  Ni  Ni7  1  0.000  0.000  0.500  1.0
  Ni  Ni8  1  0.165  0.330  0.151  1.0
  Ni  Ni9  1  0.835  0.670  0.651  1.0
  Ni  Ni10  1  0.670  0.835  0.151  1.0
  Ni  Ni11  1  0.165  0.835  0.151  1.0
  Ni  Ni12  1  0.835  0.165  0.651  1.0
  Ni  Ni13  1  0.330  0.165  0.651  1.0
  Ni  Ni14  1  0.835  0.670  0.849  1.0
  Ni  Ni15  1  0.835  0.165  0.849  1.0
  Ni  Ni16  1  0.330  0.165  0.849  1.0
  Ni  Ni17  1  0.670  0.835  0.349  1.0
  Ni  Ni18  1  0.165  0.835  0.349  1.0
  Ni  Ni19  1  0.165  0.330  0.349  1.0
  B  B20  1  0.333  0.667  0.250  1.0
  B  B21  1  0.667  0.333  0.750  1.0
  B  B22  1  0.000  0.000  0.250  1.0
  B  B23  1  0.000  0.000  0.750  1.0
[/CIF]
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The material described by Sm3Ni7B2 crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Sm sites. In the first Sm site, Sm(1) is bonded in a 20-coordinate geometry to two equivalent Sm(2), twelve equivalent Ni(2), three equivalent B(1), and three equivalent B(2) atoms. In the second Sm site, Sm(2) is bonded in a 12-coordinate geometry to one Sm(1), three equivalent Ni(1), and nine equivalent Ni(2) atoms. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to six equivalent Sm(2) and six equivalent Ni(2) atoms to form edge-sharing NiSm6Ni6 cuboctahedra. In the second Ni site, Ni(2) is bonded in a distorted L-shaped geometry to two equivalent Sm(1), three equivalent Sm(2), one Ni(1), one B(1), and one B(2) atom. There are two inequivalent B sites. In the first B site, B(1) is bonded in a 6-coordinate geometry to three equivalent Sm(1) and six equivalent Ni(2) atoms. In the second B site, B(2) is bonded in a 6-coordinate geometry to three equivalent Sm(1) and six equivalent Ni(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sm3Ni7B2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.160
_cell_length_b   5.160
_cell_length_c   14.418
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   332.452
_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
  Sm  Sm0  1  0.333  0.667  0.750  1.0
  Sm  Sm1  1  0.667  0.333  0.250  1.0
  Sm  Sm2  1  0.333  0.667  0.531  1.0
  Sm  Sm3  1  0.667  0.333  0.031  1.0
  Sm  Sm4  1  0.667  0.333  0.469  1.0
  Sm  Sm5  1  0.333  0.667  0.969  1.0
  Ni  Ni6  1  0.000  0.000  0.000  1.0
  Ni  Ni7  1  0.000  0.000  0.500  1.0
  Ni  Ni8  1  0.165  0.330  0.151  1.0
  Ni  Ni9  1  0.835  0.670  0.651  1.0
  Ni  Ni10  1  0.670  0.835  0.151  1.0
  Ni  Ni11  1  0.165  0.835  0.151  1.0
  Ni  Ni12  1  0.835  0.165  0.651  1.0
  Ni  Ni13  1  0.330  0.165  0.651  1.0
  Ni  Ni14  1  0.835  0.670  0.849  1.0
  Ni  Ni15  1  0.835  0.165  0.849  1.0
  Ni  Ni16  1  0.330  0.165  0.849  1.0
  Ni  Ni17  1  0.670  0.835  0.349  1.0
  Ni  Ni18  1  0.165  0.835  0.349  1.0
  Ni  Ni19  1  0.165  0.330  0.349  1.0
  B  B20  1  0.333  0.667  0.250  1.0
  B  B21  1  0.667  0.333  0.750  1.0
  B  B22  1  0.000  0.000  0.250  1.0
  B  B23  1  0.000  0.000  0.750  1.0
[/CIF]
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