The crystal structure described by ScNi3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. Sc(1) is bonded to twelve equivalent Ni(1) atoms to form ScNi12 cuboctahedra that share corners with six equivalent Sc(1)Ni12 cuboctahedra, corners with twelve equivalent Ni(1)Sc4Ni8 cuboctahedra, edges with eighteen equivalent Ni(1)Sc4Ni8 cuboctahedra, faces with eight equivalent Sc(1)Ni12 cuboctahedra, and faces with twelve equivalent Ni(1)Sc4Ni8 cuboctahedra. Ni(1) is bonded to four equivalent Sc(1) and eight equivalent Ni(1) atoms to form distorted NiSc4Ni8 cuboctahedra that share corners with four equivalent Sc(1)Ni12 cuboctahedra, corners with fourteen equivalent Ni(1)Sc4Ni8 cuboctahedra, edges with six equivalent Sc(1)Ni12 cuboctahedra, edges with twelve equivalent Ni(1)Sc4Ni8 cuboctahedra, faces with four equivalent Sc(1)Ni12 cuboctahedra, and faces with sixteen equivalent Ni(1)Sc4Ni8 cuboctahedra. is represented by the CIF file [CIF]
data_ScNi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.272
_cell_length_b   5.272
_cell_length_c   4.176
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   119.997
_symmetry_Int_Tables_number   1
_cell_volume   100.528
_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
  Sc  Sc0  1  0.333  0.667  0.750  1.0
  Sc  Sc1  1  0.667  0.333  0.250  1.0
  Ni  Ni2  1  0.155  0.310  0.250  1.0
  Ni  Ni3  1  0.690  0.845  0.250  1.0
  Ni  Ni4  1  0.155  0.845  0.250  1.0
  Ni  Ni5  1  0.845  0.690  0.750  1.0
  Ni  Ni6  1  0.310  0.155  0.750  1.0
  Ni  Ni7  1  0.845  0.155  0.750  1.0
[/CIF]
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The crystal structure described by ScNi3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. Sc(1) is bonded to twelve equivalent Ni(1) atoms to form ScNi12 cuboctahedra that share corners with six equivalent Sc(1)Ni12 cuboctahedra, corners with twelve equivalent Ni(1)Sc4Ni8 cuboctahedra, edges with eighteen equivalent Ni(1)Sc4Ni8 cuboctahedra, faces with eight equivalent Sc(1)Ni12 cuboctahedra, and faces with twelve equivalent Ni(1)Sc4Ni8 cuboctahedra. Ni(1) is bonded to four equivalent Sc(1) and eight equivalent Ni(1) atoms to form distorted NiSc4Ni8 cuboctahedra that share corners with four equivalent Sc(1)Ni12 cuboctahedra, corners with fourteen equivalent Ni(1)Sc4Ni8 cuboctahedra, edges with six equivalent Sc(1)Ni12 cuboctahedra, edges with twelve equivalent Ni(1)Sc4Ni8 cuboctahedra, faces with four equivalent Sc(1)Ni12 cuboctahedra, and faces with sixteen equivalent Ni(1)Sc4Ni8 cuboctahedra. is represented by the CIF file [CIF]
data_ScNi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.272
_cell_length_b   5.272
_cell_length_c   4.176
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   119.997
_symmetry_Int_Tables_number   1
_cell_volume   100.528
_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
  Sc  Sc0  1  0.333  0.667  0.750  1.0
  Sc  Sc1  1  0.667  0.333  0.250  1.0
  Ni  Ni2  1  0.155  0.310  0.250  1.0
  Ni  Ni3  1  0.690  0.845  0.250  1.0
  Ni  Ni4  1  0.155  0.845  0.250  1.0
  Ni  Ni5  1  0.845  0.690  0.750  1.0
  Ni  Ni6  1  0.310  0.155  0.750  1.0
  Ni  Ni7  1  0.845  0.155  0.750  1.0
[/CIF]
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