The material described by SmNi4B crystallizes in the hexagonal P6/mmm space group. There are two inequivalent Sm sites. In the first Sm site, Sm(1) is bonded in a distorted hexagonal planar geometry to six equivalent Ni(1) atoms. In the second Sm site, Sm(2) is bonded in a 18-coordinate geometry to twelve equivalent Ni(2) and six equivalent B(1) atoms. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 12-coordinate geometry to three equivalent Sm(1), three equivalent Ni(1), and six equivalent Ni(2) atoms. In the second Ni site, Ni(2) is bonded in a distorted L-shaped geometry to two equivalent Sm(2), two equivalent Ni(1), and two equivalent B(1) atoms. B(1) is bonded in a 6-coordinate geometry to three equivalent Sm(2) and six equivalent Ni(2) atoms. is represented by the CIF card [CIF]
data_SmNi4B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.059
_cell_length_b   5.059
_cell_length_c   7.042
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   119.999
_symmetry_Int_Tables_number   1
_cell_volume   156.062
_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  1.000  0.000  0.000  1.0
  Sm  Sm1  1  1.000  0.000  0.500  1.0
  Ni  Ni2  1  0.333  0.666  0.000  1.0
  Ni  Ni3  1  0.667  0.334  0.000  1.0
  Ni  Ni4  1  0.500  0.000  0.294  1.0
  Ni  Ni5  1  0.500  0.500  0.294  1.0
  Ni  Ni6  1  1.000  0.500  0.294  1.0
  Ni  Ni7  1  0.500  0.000  0.706  1.0
  Ni  Ni8  1  0.500  0.500  0.706  1.0
  Ni  Ni9  1  1.000  0.500  0.706  1.0
  B  B10  1  0.333  0.667  0.500  1.0
  B  B11  1  0.667  0.333  0.500  1.0
[/CIF]
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The material described by SmNi4B crystallizes in the hexagonal P6/mmm space group. There are two inequivalent Sm sites. In the first Sm site, Sm(1) is bonded in a distorted hexagonal planar geometry to six equivalent Ni(1) atoms. In the second Sm site, Sm(2) is bonded in a 18-coordinate geometry to twelve equivalent Ni(2) and six equivalent B(1) atoms. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 12-coordinate geometry to three equivalent Sm(1), three equivalent Ni(1), and six equivalent Ni(2) atoms. In the second Ni site, Ni(2) is bonded in a distorted L-shaped geometry to two equivalent Sm(2), two equivalent Ni(1), and two equivalent B(1) atoms. B(1) is bonded in a 6-coordinate geometry to three equivalent Sm(2) and six equivalent Ni(2) atoms. is represented by the CIF card [CIF]
data_SmNi4B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.059
_cell_length_b   5.059
_cell_length_c   7.042
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   119.999
_symmetry_Int_Tables_number   1
_cell_volume   156.062
_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  1.000  0.000  0.000  1.0
  Sm  Sm1  1  1.000  0.000  0.500  1.0
  Ni  Ni2  1  0.333  0.666  0.000  1.0
  Ni  Ni3  1  0.667  0.334  0.000  1.0
  Ni  Ni4  1  0.500  0.000  0.294  1.0
  Ni  Ni5  1  0.500  0.500  0.294  1.0
  Ni  Ni6  1  1.000  0.500  0.294  1.0
  Ni  Ni7  1  0.500  0.000  0.706  1.0
  Ni  Ni8  1  0.500  0.500  0.706  1.0
  Ni  Ni9  1  1.000  0.500  0.706  1.0
  B  B10  1  0.333  0.667  0.500  1.0
  B  B11  1  0.667  0.333  0.500  1.0
[/CIF]
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