The material described by MgNi3B2 crystallizes in the hexagonal P6_422 space group. Mg(1) is bonded in a 18-coordinate geometry to two equivalent Mg(1), four equivalent Ni(2), eight equivalent Ni(1), and four equivalent B(1) atoms. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 6-coordinate geometry to four equivalent Mg(1) and four equivalent B(1) atoms. In the second Ni site, Ni(2) is bonded in a 4-coordinate geometry to four equivalent Mg(1) and four equivalent B(1) atoms. B(1) is bonded in a 9-coordinate geometry to two equivalent Mg(1), two equivalent Ni(2), four equivalent Ni(1), and one B(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgNi3B2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.844
_cell_length_b   4.844
_cell_length_c   8.694
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   176.668
_cell_formula_units_Z   3
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
  Mg  Mg0  1  0.000  0.000  0.667  1.0
  Mg  Mg1  1  0.000  0.000  0.000  1.0
  Mg  Mg2  1  0.000  0.000  0.333  1.0
  Ni  Ni3  1  0.500  0.000  0.792  1.0
  Ni  Ni4  1  0.500  0.500  0.874  1.0
  Ni  Ni5  1  0.500  0.500  0.459  1.0
  Ni  Ni6  1  0.000  0.500  0.833  1.0
  Ni  Ni7  1  0.000  0.500  0.126  1.0
  Ni  Ni8  1  0.500  0.500  0.167  1.0
  Ni  Ni9  1  0.500  0.000  0.208  1.0
  Ni  Ni10  1  0.000  0.500  0.541  1.0
  Ni  Ni11  1  0.500  0.000  0.500  1.0
  B  B12  1  0.613  0.227  0.000  1.0
  B  B13  1  0.773  0.387  0.333  1.0
  B  B14  1  0.227  0.613  0.333  1.0
  B  B15  1  0.613  0.387  0.667  1.0
  B  B16  1  0.387  0.613  0.667  1.0
  B  B17  1  0.387  0.773  0.000  1.0
[/CIF]
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The material described by MgNi3B2 crystallizes in the hexagonal P6_422 space group. Mg(1) is bonded in a 18-coordinate geometry to two equivalent Mg(1), four equivalent Ni(2), eight equivalent Ni(1), and four equivalent B(1) atoms. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 6-coordinate geometry to four equivalent Mg(1) and four equivalent B(1) atoms. In the second Ni site, Ni(2) is bonded in a 4-coordinate geometry to four equivalent Mg(1) and four equivalent B(1) atoms. B(1) is bonded in a 9-coordinate geometry to two equivalent Mg(1), two equivalent Ni(2), four equivalent Ni(1), and one B(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgNi3B2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.844
_cell_length_b   4.844
_cell_length_c   8.694
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   176.668
_cell_formula_units_Z   3
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
  Mg  Mg0  1  0.000  0.000  0.667  1.0
  Mg  Mg1  1  0.000  0.000  0.000  1.0
  Mg  Mg2  1  0.000  0.000  0.333  1.0
  Ni  Ni3  1  0.500  0.000  0.792  1.0
  Ni  Ni4  1  0.500  0.500  0.874  1.0
  Ni  Ni5  1  0.500  0.500  0.459  1.0
  Ni  Ni6  1  0.000  0.500  0.833  1.0
  Ni  Ni7  1  0.000  0.500  0.126  1.0
  Ni  Ni8  1  0.500  0.500  0.167  1.0
  Ni  Ni9  1  0.500  0.000  0.208  1.0
  Ni  Ni10  1  0.000  0.500  0.541  1.0
  Ni  Ni11  1  0.500  0.000  0.500  1.0
  B  B12  1  0.613  0.227  0.000  1.0
  B  B13  1  0.773  0.387  0.333  1.0
  B  B14  1  0.227  0.613  0.333  1.0
  B  B15  1  0.613  0.387  0.667  1.0
  B  B16  1  0.387  0.613  0.667  1.0
  B  B17  1  0.387  0.773  0.000  1.0
[/CIF]
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