The material described by Mg6NiBi 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(2), two equivalent Mg(3), one Ni(1), and two equivalent Bi(1) atoms. In the second Mg site, Mg(2) is bonded to two equivalent Mg(4), four equivalent Mg(1), four equivalent Mg(3), and two equivalent Ni(1) atoms to form distorted MgMg10Ni2 cuboctahedra that share corners with six equivalent Mg(2)Mg10Ni2 cuboctahedra, faces with two equivalent Mg(2)Mg10Ni2 cuboctahedra, and faces with six equivalent Bi(1)Mg10Ni2 cuboctahedra. 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 Ni(1), and two equivalent Bi(1) atoms. In the fourth Mg site, Mg(4) is bonded in a distorted linear geometry to two equivalent Mg(2), four equivalent Mg(3), and two equivalent Bi(1) atoms. Ni(1) is bonded in a 8-coordinate geometry to two equivalent Mg(1), two equivalent Mg(2), four equivalent Mg(3), and two equivalent Bi(1) atoms. Bi(1) is bonded to two equivalent Mg(4), four equivalent Mg(1), four equivalent Mg(3), and two equivalent Ni(1) atoms to form distorted BiMg10Ni2 cuboctahedra that share corners with six equivalent Bi(1)Mg10Ni2 cuboctahedra, faces with two equivalent Bi(1)Mg10Ni2 cuboctahedra, and faces with six equivalent Mg(2)Mg10Ni2 cuboctahedra. is represented by the CIF file [CIF]
data_Mg6NiBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.909
_cell_length_b   6.234
_cell_length_c   6.435
_cell_angle_alpha   118.975
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   172.267
_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
  Bi  Bi0  1  0.500  0.670  0.339  1.0
  Mg  Mg1  1  0.000  0.309  0.141  1.0
  Mg  Mg2  1  0.000  0.832  0.141  1.0
  Mg  Mg3  1  0.000  0.329  0.659  1.0
  Mg  Mg4  1  0.500  0.144  0.818  1.0
  Mg  Mg5  1  0.500  0.673  0.818  1.0
  Mg  Mg6  1  0.500  0.168  0.337  1.0
  Ni  Ni7  1  0.000  0.874  0.748  1.0
[/CIF]
.
The material described by Mg6NiBi 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(2), two equivalent Mg(3), one Ni(1), and two equivalent Bi(1) atoms. In the second Mg site, Mg(2) is bonded to two equivalent Mg(4), four equivalent Mg(1), four equivalent Mg(3), and two equivalent Ni(1) atoms to form distorted MgMg10Ni2 cuboctahedra that share corners with six equivalent Mg(2)Mg10Ni2 cuboctahedra, faces with two equivalent Mg(2)Mg10Ni2 cuboctahedra, and faces with six equivalent Bi(1)Mg10Ni2 cuboctahedra. 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 Ni(1), and two equivalent Bi(1) atoms. In the fourth Mg site, Mg(4) is bonded in a distorted linear geometry to two equivalent Mg(2), four equivalent Mg(3), and two equivalent Bi(1) atoms. Ni(1) is bonded in a 8-coordinate geometry to two equivalent Mg(1), two equivalent Mg(2), four equivalent Mg(3), and two equivalent Bi(1) atoms. Bi(1) is bonded to two equivalent Mg(4), four equivalent Mg(1), four equivalent Mg(3), and two equivalent Ni(1) atoms to form distorted BiMg10Ni2 cuboctahedra that share corners with six equivalent Bi(1)Mg10Ni2 cuboctahedra, faces with two equivalent Bi(1)Mg10Ni2 cuboctahedra, and faces with six equivalent Mg(2)Mg10Ni2 cuboctahedra. is represented by the CIF file [CIF]
data_Mg6NiBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.909
_cell_length_b   6.234
_cell_length_c   6.435
_cell_angle_alpha   118.975
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   172.267
_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
  Bi  Bi0  1  0.500  0.670  0.339  1.0
  Mg  Mg1  1  0.000  0.309  0.141  1.0
  Mg  Mg2  1  0.000  0.832  0.141  1.0
  Mg  Mg3  1  0.000  0.329  0.659  1.0
  Mg  Mg4  1  0.500  0.144  0.818  1.0
  Mg  Mg5  1  0.500  0.673  0.818  1.0
  Mg  Mg6  1  0.500  0.168  0.337  1.0
  Ni  Ni7  1  0.000  0.874  0.748  1.0
[/CIF]
.