The material described by Mg6NiB crystallizes in the orthorhombic Amm2 space group. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 3-coordinate geometry to one Mg(2), two equivalent Mg(4), one Ni(1), and two equivalent B(1) atoms. In the second Mg site, Mg(2) is bonded in a 8-coordinate geometry to two equivalent Mg(1), two equivalent Mg(4), and four equivalent Mg(3) atoms. In the third Mg site, Mg(3) is bonded in a 3-coordinate geometry to one Mg(4), two equivalent Mg(2), two equivalent Ni(1), and one B(1) atom. In the fourth Mg site, Mg(4) is bonded in a 8-coordinate geometry to two equivalent Mg(2), two equivalent Mg(3), and four equivalent Mg(1) atoms. Ni(1) is bonded in a 8-coordinate geometry to two equivalent Mg(1), four equivalent Mg(3), and two equivalent B(1) atoms. B(1) is bonded in a 8-coordinate geometry to two equivalent Mg(3), four equivalent Mg(1), and two equivalent Ni(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mg6NiB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.773
_cell_length_b   6.773
_cell_length_c   3.546
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   105.636
_symmetry_Int_Tables_number   1
_cell_volume   156.657
_cell_formula_units_Z   1
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  0.930  0.693  0.500  1.0
  Mg  Mg1  1  0.307  0.070  0.500  1.0
  Mg  Mg2  1  0.846  0.154  0.500  1.0
  Mg  Mg3  1  0.596  0.828  0.000  1.0
  Mg  Mg4  1  0.172  0.404  0.000  1.0
  Mg  Mg5  1  0.619  0.381  0.000  1.0
  Ni  Ni6  1  0.299  0.701  0.500  1.0
  B  B7  1  0.230  0.770  0.000  1.0
[/CIF]
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The material described by Mg6NiB crystallizes in the orthorhombic Amm2 space group. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 3-coordinate geometry to one Mg(2), two equivalent Mg(4), one Ni(1), and two equivalent B(1) atoms. In the second Mg site, Mg(2) is bonded in a 8-coordinate geometry to two equivalent Mg(1), two equivalent Mg(4), and four equivalent Mg(3) atoms. In the third Mg site, Mg(3) is bonded in a 3-coordinate geometry to one Mg(4), two equivalent Mg(2), two equivalent Ni(1), and one B(1) atom. In the fourth Mg site, Mg(4) is bonded in a 8-coordinate geometry to two equivalent Mg(2), two equivalent Mg(3), and four equivalent Mg(1) atoms. Ni(1) is bonded in a 8-coordinate geometry to two equivalent Mg(1), four equivalent Mg(3), and two equivalent B(1) atoms. B(1) is bonded in a 8-coordinate geometry to two equivalent Mg(3), four equivalent Mg(1), and two equivalent Ni(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mg6NiB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.773
_cell_length_b   6.773
_cell_length_c   3.546
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   105.636
_symmetry_Int_Tables_number   1
_cell_volume   156.657
_cell_formula_units_Z   1
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  0.930  0.693  0.500  1.0
  Mg  Mg1  1  0.307  0.070  0.500  1.0
  Mg  Mg2  1  0.846  0.154  0.500  1.0
  Mg  Mg3  1  0.596  0.828  0.000  1.0
  Mg  Mg4  1  0.172  0.404  0.000  1.0
  Mg  Mg5  1  0.619  0.381  0.000  1.0
  Ni  Ni6  1  0.299  0.701  0.500  1.0
  B  B7  1  0.230  0.770  0.000  1.0
[/CIF]
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