The crystal structure described by ScZrMnNi3 crystallizes in the trigonal R3m space group. Sc(1) is bonded in a 16-coordinate geometry to four equivalent Zr(1), three equivalent Mn(1), and nine equivalent Ni(1) atoms. Zr(1) is bonded in a 16-coordinate geometry to four equivalent Sc(1), three equivalent Mn(1), and nine equivalent Ni(1) atoms. Mn(1) is bonded to three equivalent Sc(1), three equivalent Zr(1), and six equivalent Ni(1) atoms to form distorted MnZr3Sc3Ni6 cuboctahedra that share corners with six equivalent Mn(1)Zr3Sc3Ni6 cuboctahedra, corners with twelve equivalent Ni(1)Zr3Sc3Mn2Ni4 cuboctahedra, edges with six equivalent Mn(1)Zr3Sc3Ni6 cuboctahedra, and faces with eighteen equivalent Ni(1)Zr3Sc3Mn2Ni4 cuboctahedra. Ni(1) is bonded to three equivalent Sc(1), three equivalent Zr(1), two equivalent Mn(1), and four equivalent Ni(1) atoms to form NiZr3Sc3Mn2Ni4 cuboctahedra that share corners with four equivalent Mn(1)Zr3Sc3Ni6 cuboctahedra, corners with fourteen equivalent Ni(1)Zr3Sc3Mn2Ni4 cuboctahedra, edges with six equivalent Ni(1)Zr3Sc3Mn2Ni4 cuboctahedra, faces with six equivalent Mn(1)Zr3Sc3Ni6 cuboctahedra, and faces with twelve equivalent Ni(1)Zr3Sc3Mn2Ni4 cuboctahedra. is represented by the CIF file [CIF]
data_ZrScMnNi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.946
_cell_length_b   4.946
_cell_length_c   4.936
_cell_angle_alpha   59.931
_cell_angle_beta   120.069
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   85.299
_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
  Zr  Zr0  1  1.000  0.000  0.999  1.0
  Sc  Sc1  1  0.250  0.750  0.751  1.0
  Mn  Mn2  1  0.625  0.375  0.875  1.0
  Ni  Ni3  1  0.625  0.375  0.375  1.0
  Ni  Ni4  1  0.625  0.875  0.375  1.0
  Ni  Ni5  1  0.125  0.375  0.375  1.0
[/CIF]
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The crystal structure described by ScZrMnNi3 crystallizes in the trigonal R3m space group. Sc(1) is bonded in a 16-coordinate geometry to four equivalent Zr(1), three equivalent Mn(1), and nine equivalent Ni(1) atoms. Zr(1) is bonded in a 16-coordinate geometry to four equivalent Sc(1), three equivalent Mn(1), and nine equivalent Ni(1) atoms. Mn(1) is bonded to three equivalent Sc(1), three equivalent Zr(1), and six equivalent Ni(1) atoms to form distorted MnZr3Sc3Ni6 cuboctahedra that share corners with six equivalent Mn(1)Zr3Sc3Ni6 cuboctahedra, corners with twelve equivalent Ni(1)Zr3Sc3Mn2Ni4 cuboctahedra, edges with six equivalent Mn(1)Zr3Sc3Ni6 cuboctahedra, and faces with eighteen equivalent Ni(1)Zr3Sc3Mn2Ni4 cuboctahedra. Ni(1) is bonded to three equivalent Sc(1), three equivalent Zr(1), two equivalent Mn(1), and four equivalent Ni(1) atoms to form NiZr3Sc3Mn2Ni4 cuboctahedra that share corners with four equivalent Mn(1)Zr3Sc3Ni6 cuboctahedra, corners with fourteen equivalent Ni(1)Zr3Sc3Mn2Ni4 cuboctahedra, edges with six equivalent Ni(1)Zr3Sc3Mn2Ni4 cuboctahedra, faces with six equivalent Mn(1)Zr3Sc3Ni6 cuboctahedra, and faces with twelve equivalent Ni(1)Zr3Sc3Mn2Ni4 cuboctahedra. is represented by the CIF file [CIF]
data_ZrScMnNi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.946
_cell_length_b   4.946
_cell_length_c   4.936
_cell_angle_alpha   59.931
_cell_angle_beta   120.069
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   85.299
_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
  Zr  Zr0  1  1.000  0.000  0.999  1.0
  Sc  Sc1  1  0.250  0.750  0.751  1.0
  Mn  Mn2  1  0.625  0.375  0.875  1.0
  Ni  Ni3  1  0.625  0.375  0.375  1.0
  Ni  Ni4  1  0.625  0.875  0.375  1.0
  Ni  Ni5  1  0.125  0.375  0.375  1.0
[/CIF]
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