The crystal structure described by PrNi4B crystallizes in the hexagonal P6/mmm space group. There are two inequivalent Pr sites. In the first Pr site, Pr(1) is bonded in a distorted hexagonal planar geometry to six equivalent Ni(1) atoms. In the second Pr site, Pr(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 9-coordinate geometry to three equivalent Pr(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 Pr(2), two equivalent Ni(1), and two equivalent B(1) atoms. B(1) is bonded in a 6-coordinate geometry to three equivalent Pr(2) and six equivalent Ni(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_PrNi4B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.090
_cell_length_b   5.090
_cell_length_c   7.023
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   157.569
_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
  Pr  Pr0  1  0.000  0.000  0.000  1.0
  Pr  Pr1  1  0.000  0.000  0.500  1.0
  Ni  Ni2  1  0.333  0.667  0.000  1.0
  Ni  Ni3  1  0.667  0.333  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  0.000  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  0.000  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 crystal structure described by PrNi4B crystallizes in the hexagonal P6/mmm space group. There are two inequivalent Pr sites. In the first Pr site, Pr(1) is bonded in a distorted hexagonal planar geometry to six equivalent Ni(1) atoms. In the second Pr site, Pr(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 9-coordinate geometry to three equivalent Pr(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 Pr(2), two equivalent Ni(1), and two equivalent B(1) atoms. B(1) is bonded in a 6-coordinate geometry to three equivalent Pr(2) and six equivalent Ni(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_PrNi4B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.090
_cell_length_b   5.090
_cell_length_c   7.023
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   157.569
_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
  Pr  Pr0  1  0.000  0.000  0.000  1.0
  Pr  Pr1  1  0.000  0.000  0.500  1.0
  Ni  Ni2  1  0.333  0.667  0.000  1.0
  Ni  Ni3  1  0.667  0.333  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  0.000  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  0.000  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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