The material described by Mg4NiCu is Khatyrkite-derived structured and crystallizes in the hexagonal P6_222 space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 4-coordinate geometry to two equivalent Ni(1) and two equivalent Cu(1) atoms. In the second Mg site, Mg(2) is bonded in a 4-coordinate geometry to two equivalent Ni(1) and two equivalent Cu(1) atoms. Ni(1) is bonded in a 10-coordinate geometry to four equivalent Mg(1), four equivalent Mg(2), and two equivalent Cu(1) atoms. Cu(1) is bonded in a 10-coordinate geometry to four equivalent Mg(1), four equivalent Mg(2), and two equivalent Ni(1) atoms. is represented by the CIF card [CIF]
data_Mg4CuNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.165
_cell_length_b   5.165
_cell_length_c   13.359
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   308.682
_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  0.161  0.839  0.333  1.0
  Mg  Mg1  1  0.161  0.323  0.000  1.0
  Mg  Mg2  1  0.677  0.839  0.667  1.0
  Mg  Mg3  1  0.839  0.161  0.333  1.0
  Mg  Mg4  1  0.839  0.677  0.000  1.0
  Mg  Mg5  1  0.323  0.161  0.667  1.0
  Mg  Mg6  1  0.500  0.500  0.219  1.0
  Mg  Mg7  1  0.500  0.000  0.885  1.0
  Mg  Mg8  1  0.000  0.500  0.552  1.0
  Mg  Mg9  1  0.500  0.500  0.448  1.0
  Mg  Mg10  1  0.000  0.500  0.781  1.0
  Mg  Mg11  1  0.500  0.000  0.115  1.0
  Cu  Cu12  1  0.500  0.500  0.833  1.0
  Cu  Cu13  1  0.500  0.000  0.500  1.0
  Cu  Cu14  1  0.000  0.500  0.167  1.0
  Ni  Ni15  1  0.000  0.000  0.833  1.0
  Ni  Ni16  1  0.000  0.000  0.500  1.0
  Ni  Ni17  1  0.000  0.000  0.167  1.0
[/CIF]
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The material described by Mg4NiCu is Khatyrkite-derived structured and crystallizes in the hexagonal P6_222 space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 4-coordinate geometry to two equivalent Ni(1) and two equivalent Cu(1) atoms. In the second Mg site, Mg(2) is bonded in a 4-coordinate geometry to two equivalent Ni(1) and two equivalent Cu(1) atoms. Ni(1) is bonded in a 10-coordinate geometry to four equivalent Mg(1), four equivalent Mg(2), and two equivalent Cu(1) atoms. Cu(1) is bonded in a 10-coordinate geometry to four equivalent Mg(1), four equivalent Mg(2), and two equivalent Ni(1) atoms. is represented by the CIF card [CIF]
data_Mg4CuNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.165
_cell_length_b   5.165
_cell_length_c   13.359
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   308.682
_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  0.161  0.839  0.333  1.0
  Mg  Mg1  1  0.161  0.323  0.000  1.0
  Mg  Mg2  1  0.677  0.839  0.667  1.0
  Mg  Mg3  1  0.839  0.161  0.333  1.0
  Mg  Mg4  1  0.839  0.677  0.000  1.0
  Mg  Mg5  1  0.323  0.161  0.667  1.0
  Mg  Mg6  1  0.500  0.500  0.219  1.0
  Mg  Mg7  1  0.500  0.000  0.885  1.0
  Mg  Mg8  1  0.000  0.500  0.552  1.0
  Mg  Mg9  1  0.500  0.500  0.448  1.0
  Mg  Mg10  1  0.000  0.500  0.781  1.0
  Mg  Mg11  1  0.500  0.000  0.115  1.0
  Cu  Cu12  1  0.500  0.500  0.833  1.0
  Cu  Cu13  1  0.500  0.000  0.500  1.0
  Cu  Cu14  1  0.000  0.500  0.167  1.0
  Ni  Ni15  1  0.000  0.000  0.833  1.0
  Ni  Ni16  1  0.000  0.000  0.500  1.0
  Ni  Ni17  1  0.000  0.000  0.167  1.0
[/CIF]
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