The compound described by Mg6MoNi 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 two equivalent Mg(3), two equivalent Mo(1), and one Ni(1) atom. In the second Mg site, Mg(2) is bonded in a 2-coordinate geometry to four equivalent Mg(3) and two equivalent Ni(1) atoms. In the third Mg site, Mg(3) is bonded in a 12-coordinate geometry to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), two equivalent Mo(1), and two equivalent Ni(1) atoms. In the fourth Mg site, Mg(4) is bonded in a distorted linear geometry to four equivalent Mg(3) and two equivalent Mo(1) atoms. Mo(1) is bonded to two equivalent Mg(4), four equivalent Mg(1), four equivalent Mg(3), and two equivalent Ni(1) atoms to form a mixture of corner and face-sharing MoMg10Ni2 cuboctahedra. Ni(1) is bonded in a 10-coordinate geometry to two equivalent Mg(1), two equivalent Mg(2), four equivalent Mg(3), and two equivalent Mo(1) atoms. is represented by the CIF file [CIF]
data_Mg6NiMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.713
_cell_length_b   5.871
_cell_length_c   6.124
_cell_angle_alpha   118.645
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   148.721
_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  1.000  0.824  0.170  1.0
  Mg  Mg1  1  1.000  0.346  0.170  1.0
  Mg  Mg2  1  0.000  0.329  0.657  1.0
  Mg  Mg3  1  0.500  0.679  0.842  1.0
  Mg  Mg4  1  0.500  0.163  0.842  1.0
  Mg  Mg5  1  0.500  0.170  0.339  1.0
  Mo  Mo6  1  0.500  0.687  0.374  1.0
  Ni  Ni7  1  0.000  0.803  0.607  1.0
[/CIF]
.
The compound described by Mg6MoNi 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 two equivalent Mg(3), two equivalent Mo(1), and one Ni(1) atom. In the second Mg site, Mg(2) is bonded in a 2-coordinate geometry to four equivalent Mg(3) and two equivalent Ni(1) atoms. In the third Mg site, Mg(3) is bonded in a 12-coordinate geometry to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), two equivalent Mo(1), and two equivalent Ni(1) atoms. In the fourth Mg site, Mg(4) is bonded in a distorted linear geometry to four equivalent Mg(3) and two equivalent Mo(1) atoms. Mo(1) is bonded to two equivalent Mg(4), four equivalent Mg(1), four equivalent Mg(3), and two equivalent Ni(1) atoms to form a mixture of corner and face-sharing MoMg10Ni2 cuboctahedra. Ni(1) is bonded in a 10-coordinate geometry to two equivalent Mg(1), two equivalent Mg(2), four equivalent Mg(3), and two equivalent Mo(1) atoms. is represented by the CIF file [CIF]
data_Mg6NiMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.713
_cell_length_b   5.871
_cell_length_c   6.124
_cell_angle_alpha   118.645
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   148.721
_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  1.000  0.824  0.170  1.0
  Mg  Mg1  1  1.000  0.346  0.170  1.0
  Mg  Mg2  1  0.000  0.329  0.657  1.0
  Mg  Mg3  1  0.500  0.679  0.842  1.0
  Mg  Mg4  1  0.500  0.163  0.842  1.0
  Mg  Mg5  1  0.500  0.170  0.339  1.0
  Mo  Mo6  1  0.500  0.687  0.374  1.0
  Ni  Ni7  1  0.000  0.803  0.607  1.0
[/CIF]
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