The structure described by Mn2NiSi crystallizes in the tetragonal I-4m2 space group. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to four equivalent Mn(2), four equivalent Ni(1), and four equivalent Si(1) atoms to form MnMn4Si4Ni4 cuboctahedra that share corners with four equivalent Mn(1)Mn4Si4Ni4 cuboctahedra, corners with eight equivalent Ni(1)Mn8Si4 cuboctahedra, edges with eight equivalent Mn(1)Mn4Si4Ni4 cuboctahedra, edges with eight equivalent Mn(2)Mn4Si4Ni4 cuboctahedra, edges with eight equivalent Si(1)Mn8Ni4 cuboctahedra, faces with four equivalent Mn(1)Mn4Si4Ni4 cuboctahedra, faces with four equivalent Mn(2)Mn4Si4Ni4 cuboctahedra, faces with four equivalent Si(1)Mn8Ni4 cuboctahedra, and faces with six equivalent Ni(1)Mn8Si4 cuboctahedra. In the second Mn site, Mn(2) is bonded to four equivalent Mn(1), four equivalent Ni(1), and four equivalent Si(1) atoms to form MnMn4Si4Ni4 cuboctahedra that share corners with four equivalent Mn(2)Mn4Si4Ni4 cuboctahedra, corners with eight equivalent Si(1)Mn8Ni4 cuboctahedra, edges with eight equivalent Mn(1)Mn4Si4Ni4 cuboctahedra, edges with eight equivalent Mn(2)Mn4Si4Ni4 cuboctahedra, edges with eight equivalent Ni(1)Mn8Si4 cuboctahedra, faces with four equivalent Mn(1)Mn4Si4Ni4 cuboctahedra, faces with four equivalent Mn(2)Mn4Si4Ni4 cuboctahedra, faces with four equivalent Ni(1)Mn8Si4 cuboctahedra, and faces with six equivalent Si(1)Mn8Ni4 cuboctahedra. Ni(1) is bonded to four equivalent Mn(1), four equivalent Mn(2), and four equivalent Si(1) atoms to form NiMn8Si4 cuboctahedra that share corners with four equivalent Ni(1)Mn8Si4 cuboctahedra, corners with eight equivalent Mn(1)Mn4Si4Ni4 cuboctahedra, edges with eight equivalent Mn(2)Mn4Si4Ni4 cuboctahedra, edges with eight equivalent Ni(1)Mn8Si4 cuboctahedra, edges with eight equivalent Si(1)Mn8Ni4 cuboctahedra, faces with four equivalent Mn(2)Mn4Si4Ni4 cuboctahedra, faces with four equivalent Ni(1)Mn8Si4 cuboctahedra, faces with four equivalent Si(1)Mn8Ni4 cuboctahedra, and faces with six equivalent Mn(1)Mn4Si4Ni4 cuboctahedra. Si(1) is bonded to four equivalent Mn(1), four equivalent Mn(2), and four equivalent Ni(1) atoms to form SiMn8Ni4 cuboctahedra that share corners with four equivalent Si(1)Mn8Ni4 cuboctahedra, corners with eight equivalent Mn(2)Mn4Si4Ni4 cuboctahedra, edges with eight equivalent Mn(1)Mn4Si4Ni4 cuboctahedra, edges with eight equivalent Ni(1)Mn8Si4 cuboctahedra, edges with eight equivalent Si(1)Mn8Ni4 cuboctahedra, faces with four equivalent Mn(1)Mn4Si4Ni4 cuboctahedra, faces with four equivalent Ni(1)Mn8Si4 cuboctahedra, faces with four equivalent Si(1)Mn8Ni4 cuboctahedra, and faces with six equivalent Mn(2)Mn4Si4Ni4 cuboctahedra. is represented by the CIF card [CIF]
data_Mn2SiNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.325
_cell_length_b   4.325
_cell_length_c   4.325
_cell_angle_alpha   130.563
_cell_angle_beta   130.563
_cell_angle_gamma   72.508
_symmetry_Int_Tables_number   1
_cell_volume   45.626
_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
  Mn  Mn0  1  0.000  0.000  0.000  1.0
  Mn  Mn1  1  0.250  0.750  0.500  1.0
  Si  Si2  1  0.750  0.250  0.500  1.0
  Ni  Ni3  1  0.500  0.500  0.000  1.0
[/CIF]
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The structure described by Mn2NiSi crystallizes in the tetragonal I-4m2 space group. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to four equivalent Mn(2), four equivalent Ni(1), and four equivalent Si(1) atoms to form MnMn4Si4Ni4 cuboctahedra that share corners with four equivalent Mn(1)Mn4Si4Ni4 cuboctahedra, corners with eight equivalent Ni(1)Mn8Si4 cuboctahedra, edges with eight equivalent Mn(1)Mn4Si4Ni4 cuboctahedra, edges with eight equivalent Mn(2)Mn4Si4Ni4 cuboctahedra, edges with eight equivalent Si(1)Mn8Ni4 cuboctahedra, faces with four equivalent Mn(1)Mn4Si4Ni4 cuboctahedra, faces with four equivalent Mn(2)Mn4Si4Ni4 cuboctahedra, faces with four equivalent Si(1)Mn8Ni4 cuboctahedra, and faces with six equivalent Ni(1)Mn8Si4 cuboctahedra. In the second Mn site, Mn(2) is bonded to four equivalent Mn(1), four equivalent Ni(1), and four equivalent Si(1) atoms to form MnMn4Si4Ni4 cuboctahedra that share corners with four equivalent Mn(2)Mn4Si4Ni4 cuboctahedra, corners with eight equivalent Si(1)Mn8Ni4 cuboctahedra, edges with eight equivalent Mn(1)Mn4Si4Ni4 cuboctahedra, edges with eight equivalent Mn(2)Mn4Si4Ni4 cuboctahedra, edges with eight equivalent Ni(1)Mn8Si4 cuboctahedra, faces with four equivalent Mn(1)Mn4Si4Ni4 cuboctahedra, faces with four equivalent Mn(2)Mn4Si4Ni4 cuboctahedra, faces with four equivalent Ni(1)Mn8Si4 cuboctahedra, and faces with six equivalent Si(1)Mn8Ni4 cuboctahedra. Ni(1) is bonded to four equivalent Mn(1), four equivalent Mn(2), and four equivalent Si(1) atoms to form NiMn8Si4 cuboctahedra that share corners with four equivalent Ni(1)Mn8Si4 cuboctahedra, corners with eight equivalent Mn(1)Mn4Si4Ni4 cuboctahedra, edges with eight equivalent Mn(2)Mn4Si4Ni4 cuboctahedra, edges with eight equivalent Ni(1)Mn8Si4 cuboctahedra, edges with eight equivalent Si(1)Mn8Ni4 cuboctahedra, faces with four equivalent Mn(2)Mn4Si4Ni4 cuboctahedra, faces with four equivalent Ni(1)Mn8Si4 cuboctahedra, faces with four equivalent Si(1)Mn8Ni4 cuboctahedra, and faces with six equivalent Mn(1)Mn4Si4Ni4 cuboctahedra. Si(1) is bonded to four equivalent Mn(1), four equivalent Mn(2), and four equivalent Ni(1) atoms to form SiMn8Ni4 cuboctahedra that share corners with four equivalent Si(1)Mn8Ni4 cuboctahedra, corners with eight equivalent Mn(2)Mn4Si4Ni4 cuboctahedra, edges with eight equivalent Mn(1)Mn4Si4Ni4 cuboctahedra, edges with eight equivalent Ni(1)Mn8Si4 cuboctahedra, edges with eight equivalent Si(1)Mn8Ni4 cuboctahedra, faces with four equivalent Mn(1)Mn4Si4Ni4 cuboctahedra, faces with four equivalent Ni(1)Mn8Si4 cuboctahedra, faces with four equivalent Si(1)Mn8Ni4 cuboctahedra, and faces with six equivalent Mn(2)Mn4Si4Ni4 cuboctahedra. is represented by the CIF card [CIF]
data_Mn2SiNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.325
_cell_length_b   4.325
_cell_length_c   4.325
_cell_angle_alpha   130.563
_cell_angle_beta   130.563
_cell_angle_gamma   72.508
_symmetry_Int_Tables_number   1
_cell_volume   45.626
_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
  Mn  Mn0  1  0.000  0.000  0.000  1.0
  Mn  Mn1  1  0.250  0.750  0.500  1.0
  Si  Si2  1  0.750  0.250  0.500  1.0
  Ni  Ni3  1  0.500  0.500  0.000  1.0
[/CIF]
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