The compound described by MgNi3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. Mg(1) is bonded to twelve Ni(1,1) atoms to form MgNi12 cuboctahedra that share corners with six equivalent Mg(1)Ni12 cuboctahedra; corners with twelve equivalent Ni(1)Mg4Ni8 cuboctahedra; edges with eighteen Ni(1,1)Mg4Ni8 cuboctahedra; faces with eight equivalent Mg(1)Ni12 cuboctahedra; and faces with twelve Ni(1,1)Mg4Ni8 cuboctahedra. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to four equivalent Mg(1) and eight equivalent Ni(1) atoms to form distorted NiMg4Ni8 cuboctahedra that share corners with four equivalent Mg(1)Ni12 cuboctahedra; corners with fourteen equivalent Ni(1)Mg4Ni8 cuboctahedra; edges with six equivalent Mg(1)Ni12 cuboctahedra; edges with twelve equivalent Ni(1)Mg4Ni8 cuboctahedra; faces with four equivalent Mg(1)Ni12 cuboctahedra; and faces with sixteen Ni(1,1)Mg4Ni8 cuboctahedra. In the second Ni site, Ni(1) is bonded to four equivalent Mg(1) and eight equivalent Ni(1) atoms to form distorted NiMg4Ni8 cuboctahedra that share corners with four equivalent Mg(1)Ni12 cuboctahedra; corners with fourteen Ni(1,1)Mg4Ni8 cuboctahedra; edges with six equivalent Mg(1)Ni12 cuboctahedra; edges with twelve equivalent Ni(1)Mg4Ni8 cuboctahedra; faces with four equivalent Mg(1)Ni12 cuboctahedra; and faces with sixteen Ni(1,1)Mg4Ni8 cuboctahedra. is represented by the CIF card [CIF]
data_MgNi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.204
_cell_length_b   5.204
_cell_length_c   4.162
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   97.595
_cell_formula_units_Z   2
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  0.667  0.333  0.250  1.0
  Mg  Mg1  1  0.333  0.667  0.750  1.0
  Ni  Ni2  1  0.160  0.319  0.250  1.0
  Ni  Ni3  1  0.160  0.840  0.250  1.0
  Ni  Ni4  1  0.681  0.840  0.250  1.0
  Ni  Ni5  1  0.319  0.160  0.750  1.0
  Ni  Ni6  1  0.840  0.160  0.750  1.0
  Ni  Ni7  1  0.840  0.681  0.750  1.0
[/CIF]
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The compound described by MgNi3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. Mg(1) is bonded to twelve Ni(1,1) atoms to form MgNi12 cuboctahedra that share corners with six equivalent Mg(1)Ni12 cuboctahedra; corners with twelve equivalent Ni(1)Mg4Ni8 cuboctahedra; edges with eighteen Ni(1,1)Mg4Ni8 cuboctahedra; faces with eight equivalent Mg(1)Ni12 cuboctahedra; and faces with twelve Ni(1,1)Mg4Ni8 cuboctahedra. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to four equivalent Mg(1) and eight equivalent Ni(1) atoms to form distorted NiMg4Ni8 cuboctahedra that share corners with four equivalent Mg(1)Ni12 cuboctahedra; corners with fourteen equivalent Ni(1)Mg4Ni8 cuboctahedra; edges with six equivalent Mg(1)Ni12 cuboctahedra; edges with twelve equivalent Ni(1)Mg4Ni8 cuboctahedra; faces with four equivalent Mg(1)Ni12 cuboctahedra; and faces with sixteen Ni(1,1)Mg4Ni8 cuboctahedra. In the second Ni site, Ni(1) is bonded to four equivalent Mg(1) and eight equivalent Ni(1) atoms to form distorted NiMg4Ni8 cuboctahedra that share corners with four equivalent Mg(1)Ni12 cuboctahedra; corners with fourteen Ni(1,1)Mg4Ni8 cuboctahedra; edges with six equivalent Mg(1)Ni12 cuboctahedra; edges with twelve equivalent Ni(1)Mg4Ni8 cuboctahedra; faces with four equivalent Mg(1)Ni12 cuboctahedra; and faces with sixteen Ni(1,1)Mg4Ni8 cuboctahedra. is represented by the CIF card [CIF]
data_MgNi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.204
_cell_length_b   5.204
_cell_length_c   4.162
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   97.595
_cell_formula_units_Z   2
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  0.667  0.333  0.250  1.0
  Mg  Mg1  1  0.333  0.667  0.750  1.0
  Ni  Ni2  1  0.160  0.319  0.250  1.0
  Ni  Ni3  1  0.160  0.840  0.250  1.0
  Ni  Ni4  1  0.681  0.840  0.250  1.0
  Ni  Ni5  1  0.319  0.160  0.750  1.0
  Ni  Ni6  1  0.840  0.160  0.750  1.0
  Ni  Ni7  1  0.840  0.681  0.750  1.0
[/CIF]
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