The compound described by Fe3NiSi is beta-derived structured and crystallizes in the cubic P2_13 space group. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 12-coordinate geometry to six Fe(1,1,1,1,1,1); three equivalent Ni(1); and three equivalent Si(1) atoms. In the second Fe site, Fe(1) is bonded in a 12-coordinate geometry to six Fe(1,1,1,1,1); three equivalent Ni(1); and three equivalent Si(1) atoms. In the third Fe site, Fe(1) is bonded in a 12-coordinate geometry to six Fe(1,1,1,1,1); three equivalent Ni(1); and three equivalent Si(1) atoms. In the fourth Fe site, Fe(1) is bonded in a 12-coordinate geometry to six Fe(1,1,1,1); three equivalent Ni(1); and three equivalent Si(1) atoms. In the fifth Fe site, Fe(1) is bonded in a 12-coordinate geometry to six Fe(1,1,1,1,1); three equivalent Ni(1); and three equivalent Si(1) atoms. In the sixth Fe site, Fe(1) is bonded in a 12-coordinate geometry to six Fe(1,1,1,1); three equivalent Ni(1); and three equivalent Si(1) atoms. Ni(1) is bonded to nine Fe(1,1,1,1,1) and three equivalent Si(1) atoms to form NiFe9Si3 cuboctahedra that share corners with six equivalent Ni(1)Fe9Si3 cuboctahedra, corners with nine equivalent Si(1)Fe9Ni3 cuboctahedra, faces with four equivalent Si(1)Fe9Ni3 cuboctahedra, and faces with six equivalent Ni(1)Fe9Si3 cuboctahedra. Si(1) is bonded to nine Fe(1,1,1,1,1) and three equivalent Ni(1) atoms to form SiFe9Ni3 cuboctahedra that share corners with six equivalent Si(1)Fe9Ni3 cuboctahedra, corners with nine equivalent Ni(1)Fe9Si3 cuboctahedra, faces with four equivalent Ni(1)Fe9Si3 cuboctahedra, and faces with six equivalent Si(1)Fe9Ni3 cuboctahedra. is represented by the CIF file [CIF]
data_Fe3SiNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.110
_cell_length_b   6.110
_cell_length_c   6.110
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   228.095
_cell_formula_units_Z   4
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
  Fe  Fe0  1  0.122  0.206  0.454  1.0
  Fe  Fe1  1  0.378  0.794  0.954  1.0
  Fe  Fe2  1  0.878  0.706  0.046  1.0
  Fe  Fe3  1  0.454  0.122  0.206  1.0
  Fe  Fe4  1  0.622  0.294  0.546  1.0
  Fe  Fe5  1  0.954  0.378  0.794  1.0
  Fe  Fe6  1  0.046  0.878  0.706  1.0
  Fe  Fe7  1  0.546  0.622  0.294  1.0
  Fe  Fe8  1  0.206  0.454  0.122  1.0
  Fe  Fe9  1  0.706  0.046  0.878  1.0
  Fe  Fe10  1  0.294  0.546  0.622  1.0
  Fe  Fe11  1  0.794  0.954  0.378  1.0
  Si  Si12  1  0.065  0.065  0.065  1.0
  Si  Si13  1  0.435  0.935  0.565  1.0
  Si  Si14  1  0.935  0.565  0.435  1.0
  Si  Si15  1  0.565  0.435  0.935  1.0
  Ni  Ni16  1  0.685  0.685  0.685  1.0
  Ni  Ni17  1  0.815  0.315  0.185  1.0
  Ni  Ni18  1  0.315  0.185  0.815  1.0
  Ni  Ni19  1  0.185  0.815  0.315  1.0
[/CIF]
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The compound described by Fe3NiSi is beta-derived structured and crystallizes in the cubic P2_13 space group. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 12-coordinate geometry to six Fe(1,1,1,1,1,1); three equivalent Ni(1); and three equivalent Si(1) atoms. In the second Fe site, Fe(1) is bonded in a 12-coordinate geometry to six Fe(1,1,1,1,1); three equivalent Ni(1); and three equivalent Si(1) atoms. In the third Fe site, Fe(1) is bonded in a 12-coordinate geometry to six Fe(1,1,1,1,1); three equivalent Ni(1); and three equivalent Si(1) atoms. In the fourth Fe site, Fe(1) is bonded in a 12-coordinate geometry to six Fe(1,1,1,1); three equivalent Ni(1); and three equivalent Si(1) atoms. In the fifth Fe site, Fe(1) is bonded in a 12-coordinate geometry to six Fe(1,1,1,1,1); three equivalent Ni(1); and three equivalent Si(1) atoms. In the sixth Fe site, Fe(1) is bonded in a 12-coordinate geometry to six Fe(1,1,1,1); three equivalent Ni(1); and three equivalent Si(1) atoms. Ni(1) is bonded to nine Fe(1,1,1,1,1) and three equivalent Si(1) atoms to form NiFe9Si3 cuboctahedra that share corners with six equivalent Ni(1)Fe9Si3 cuboctahedra, corners with nine equivalent Si(1)Fe9Ni3 cuboctahedra, faces with four equivalent Si(1)Fe9Ni3 cuboctahedra, and faces with six equivalent Ni(1)Fe9Si3 cuboctahedra. Si(1) is bonded to nine Fe(1,1,1,1,1) and three equivalent Ni(1) atoms to form SiFe9Ni3 cuboctahedra that share corners with six equivalent Si(1)Fe9Ni3 cuboctahedra, corners with nine equivalent Ni(1)Fe9Si3 cuboctahedra, faces with four equivalent Ni(1)Fe9Si3 cuboctahedra, and faces with six equivalent Si(1)Fe9Ni3 cuboctahedra. is represented by the CIF file [CIF]
data_Fe3SiNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.110
_cell_length_b   6.110
_cell_length_c   6.110
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   228.095
_cell_formula_units_Z   4
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
  Fe  Fe0  1  0.122  0.206  0.454  1.0
  Fe  Fe1  1  0.378  0.794  0.954  1.0
  Fe  Fe2  1  0.878  0.706  0.046  1.0
  Fe  Fe3  1  0.454  0.122  0.206  1.0
  Fe  Fe4  1  0.622  0.294  0.546  1.0
  Fe  Fe5  1  0.954  0.378  0.794  1.0
  Fe  Fe6  1  0.046  0.878  0.706  1.0
  Fe  Fe7  1  0.546  0.622  0.294  1.0
  Fe  Fe8  1  0.206  0.454  0.122  1.0
  Fe  Fe9  1  0.706  0.046  0.878  1.0
  Fe  Fe10  1  0.294  0.546  0.622  1.0
  Fe  Fe11  1  0.794  0.954  0.378  1.0
  Si  Si12  1  0.065  0.065  0.065  1.0
  Si  Si13  1  0.435  0.935  0.565  1.0
  Si  Si14  1  0.935  0.565  0.435  1.0
  Si  Si15  1  0.565  0.435  0.935  1.0
  Ni  Ni16  1  0.685  0.685  0.685  1.0
  Ni  Ni17  1  0.815  0.315  0.185  1.0
  Ni  Ni18  1  0.315  0.185  0.815  1.0
  Ni  Ni19  1  0.185  0.815  0.315  1.0
[/CIF]
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