The material described by SmNiB4 crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Sm sites. In the first Sm site, Sm(1) is bonded in a 20-coordinate geometry to four equivalent Ni(1), eight equivalent B(1), and eight equivalent B(2) atoms. In the second Sm site, Sm(2) is bonded in a 20-coordinate geometry to four equivalent Ni(1), eight equivalent B(1), and eight equivalent B(2) atoms. Ni(1) is bonded in a 6-coordinate geometry to two equivalent Sm(1), two equivalent Sm(2), two equivalent B(2), and four equivalent B(1) atoms. There are two inequivalent B sites. In the first B site, B(1) is bonded in a 9-coordinate geometry to two equivalent Sm(1), two equivalent Sm(2), two equivalent Ni(1), one B(1), and two equivalent B(2) atoms. In the second B site, B(2) is bonded in a 9-coordinate geometry to two equivalent Sm(1), two equivalent Sm(2), one Ni(1), two equivalent B(1), and two equivalent B(2) atoms. is represented by the CIF file [CIF]
data_SmNiB4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.877
_cell_length_b   6.877
_cell_length_c   6.877
_cell_angle_alpha   112.899
_cell_angle_beta   112.899
_cell_angle_gamma   102.814
_symmetry_Int_Tables_number   1
_cell_volume   247.851
_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
  Sm  Sm0  1  0.750  0.250  0.500  1.0
  Sm  Sm1  1  0.250  0.750  0.500  1.0
  Sm  Sm2  1  0.205  0.205  1.000  1.0
  Sm  Sm3  1  0.795  0.795  1.000  1.0
  Ni  Ni4  1  0.500  0.273  0.773  1.0
  Ni  Ni5  1  0.500  0.727  0.227  1.0
  Ni  Ni6  1  0.727  0.500  0.227  1.0
  Ni  Ni7  1  0.273  0.500  0.773  1.0
  B  B8  1  0.418  0.418  0.532  1.0
  B  B9  1  0.886  0.886  0.468  1.0
  B  B10  1  0.582  0.114  0.000  1.0
  B  B11  1  0.114  0.582  1.000  1.0
  B  B12  1  0.582  0.582  0.468  1.0
  B  B13  1  0.114  0.114  0.532  1.0
  B  B14  1  0.886  0.418  0.000  1.0
  B  B15  1  0.418  0.886  1.000  1.0
  B  B16  1  0.112  0.277  0.389  1.0
  B  B17  1  0.888  0.723  0.611  1.0
  B  B18  1  0.888  0.277  0.164  1.0
  B  B19  1  0.112  0.723  0.836  1.0
  B  B20  1  0.723  0.888  0.611  1.0
  B  B21  1  0.277  0.112  0.389  1.0
  B  B22  1  0.723  0.112  0.836  1.0
  B  B23  1  0.277  0.888  0.164  1.0
[/CIF]
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The material described by SmNiB4 crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Sm sites. In the first Sm site, Sm(1) is bonded in a 20-coordinate geometry to four equivalent Ni(1), eight equivalent B(1), and eight equivalent B(2) atoms. In the second Sm site, Sm(2) is bonded in a 20-coordinate geometry to four equivalent Ni(1), eight equivalent B(1), and eight equivalent B(2) atoms. Ni(1) is bonded in a 6-coordinate geometry to two equivalent Sm(1), two equivalent Sm(2), two equivalent B(2), and four equivalent B(1) atoms. There are two inequivalent B sites. In the first B site, B(1) is bonded in a 9-coordinate geometry to two equivalent Sm(1), two equivalent Sm(2), two equivalent Ni(1), one B(1), and two equivalent B(2) atoms. In the second B site, B(2) is bonded in a 9-coordinate geometry to two equivalent Sm(1), two equivalent Sm(2), one Ni(1), two equivalent B(1), and two equivalent B(2) atoms. is represented by the CIF file [CIF]
data_SmNiB4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.877
_cell_length_b   6.877
_cell_length_c   6.877
_cell_angle_alpha   112.899
_cell_angle_beta   112.899
_cell_angle_gamma   102.814
_symmetry_Int_Tables_number   1
_cell_volume   247.851
_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
  Sm  Sm0  1  0.750  0.250  0.500  1.0
  Sm  Sm1  1  0.250  0.750  0.500  1.0
  Sm  Sm2  1  0.205  0.205  1.000  1.0
  Sm  Sm3  1  0.795  0.795  1.000  1.0
  Ni  Ni4  1  0.500  0.273  0.773  1.0
  Ni  Ni5  1  0.500  0.727  0.227  1.0
  Ni  Ni6  1  0.727  0.500  0.227  1.0
  Ni  Ni7  1  0.273  0.500  0.773  1.0
  B  B8  1  0.418  0.418  0.532  1.0
  B  B9  1  0.886  0.886  0.468  1.0
  B  B10  1  0.582  0.114  0.000  1.0
  B  B11  1  0.114  0.582  1.000  1.0
  B  B12  1  0.582  0.582  0.468  1.0
  B  B13  1  0.114  0.114  0.532  1.0
  B  B14  1  0.886  0.418  0.000  1.0
  B  B15  1  0.418  0.886  1.000  1.0
  B  B16  1  0.112  0.277  0.389  1.0
  B  B17  1  0.888  0.723  0.611  1.0
  B  B18  1  0.888  0.277  0.164  1.0
  B  B19  1  0.112  0.723  0.836  1.0
  B  B20  1  0.723  0.888  0.611  1.0
  B  B21  1  0.277  0.112  0.389  1.0
  B  B22  1  0.723  0.112  0.836  1.0
  B  B23  1  0.277  0.888  0.164  1.0
[/CIF]
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