The material described by Nb4Fe3Si5 crystallizes in the orthorhombic Amm2 space group. There are six inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 16-coordinate geometry to one Nb(1); three Nb(2,2); two equivalent Fe(2); three equivalent Fe(1); one Si(2); two equivalent Si(3); and four equivalent Si(1) atoms. In the second Nb site, Nb(2) is bonded in a 16-coordinate geometry to one Nb(2); three Nb(1,1); one Fe(2); three equivalent Fe(1); two equivalent Si(1); two equivalent Si(2); and four equivalent Si(3) atoms. In the third Nb site, Nb(2) is bonded in a 16-coordinate geometry to one Nb(2); three Nb(1,1); one Fe(2); three equivalent Fe(1); two equivalent Si(1); two equivalent Si(2); and four equivalent Si(3) atoms. In the fourth Nb site, Nb(1) is bonded in a 16-coordinate geometry to one Nb(1), three equivalent Nb(2), two equivalent Fe(2), three equivalent Fe(1), one Si(2), two equivalent Si(3), and four equivalent Si(1) atoms. In the fifth Nb site, Nb(1) is bonded in a 16-coordinate geometry to one Nb(1); three Nb(2,2); two equivalent Fe(2); three equivalent Fe(1); one Si(2); two equivalent Si(3); and four equivalent Si(1) atoms. In the sixth Nb site, Nb(1) is bonded in a 16-coordinate geometry to one Nb(1), three equivalent Nb(2), two equivalent Fe(2), three equivalent Fe(1), one Si(2), two equivalent Si(3), and four equivalent Si(1) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to three Nb(1,1); three Nb(2,2); one Fe(2); one Si(2); two equivalent Si(1); and two equivalent Si(3) atoms to form FeNb6FeSi5 cuboctahedra that share corners with two equivalent Fe(2)Nb6Fe2Si4 cuboctahedra, corners with two equivalent Si(2)Nb6Fe2Si4 cuboctahedra, corners with four equivalent Si(3)Nb6Fe2Si4 cuboctahedra, corners with four equivalent Si(1)Nb6Fe4Si2 cuboctahedra, edges with six equivalent Fe(1)Nb6FeSi5 cuboctahedra, faces with two equivalent Fe(1)Nb6FeSi5 cuboctahedra, faces with three equivalent Fe(2)Nb6Fe2Si4 cuboctahedra, faces with three equivalent Si(2)Nb6Fe2Si4 cuboctahedra, faces with six equivalent Si(3)Nb6Fe2Si4 cuboctahedra, and faces with six equivalent Si(1)Nb6Fe4Si2 cuboctahedra. In the second Fe site, Fe(2) is bonded to two Nb(2,2); four Nb(1,1); two equivalent Fe(1); and four equivalent Si(1) atoms to form FeNb6Fe2Si4 cuboctahedra that share corners with two equivalent Si(2)Nb6Fe2Si4 cuboctahedra, corners with four equivalent Fe(2)Nb6Fe2Si4 cuboctahedra, corners with four equivalent Fe(1)Nb6FeSi5 cuboctahedra, corners with eight equivalent Si(3)Nb6Fe2Si4 cuboctahedra, edges with two equivalent Fe(2)Nb6Fe2Si4 cuboctahedra, edges with four equivalent Si(2)Nb6Fe2Si4 cuboctahedra, faces with four equivalent Si(3)Nb6Fe2Si4 cuboctahedra, faces with six equivalent Fe(1)Nb6FeSi5 cuboctahedra, and faces with eight equivalent Si(1)Nb6Fe4Si2 cuboctahedra. There are three inequivalent Si sites. In the first Si site, Si(1) is bonded to two Nb(2,2); four Nb(1,1,1,1); two equivalent Fe(1); two equivalent Fe(2); and two equivalent Si(1) atoms to form SiNb6Fe4Si2 cuboctahedra that share corners with four equivalent Fe(1)Nb6FeSi5 cuboctahedra, corners with four equivalent Si(2)Nb6Fe2Si4 cuboctahedra, corners with four equivalent Si(1)Nb6Fe4Si2 cuboctahedra, corners with six equivalent Si(3)Nb6Fe2Si4 cuboctahedra, edges with two equivalent Si(1)Nb6Fe4Si2 cuboctahedra, edges with four equivalent Si(3)Nb6Fe2Si4 cuboctahedra, faces with two equivalent Si(2)Nb6Fe2Si4 cuboctahedra, faces with two equivalent Si(3)Nb6Fe2Si4 cuboctahedra, faces with four equivalent Fe(2)Nb6Fe2Si4 cuboctahedra, faces with four equivalent Si(1)Nb6Fe4Si2 cuboctahedra, and faces with six equivalent Fe(1)Nb6FeSi5 cuboctahedra. In the second Si site, Si(2) is bonded to two Nb(1,1); four equivalent Nb(2); two equivalent Fe(1); and four equivalent Si(3) atoms to form SiNb6Fe2Si4 cuboctahedra that share corners with two equivalent Fe(2)Nb6Fe2Si4 cuboctahedra, corners with four equivalent Fe(1)Nb6FeSi5 cuboctahedra, corners with four equivalent Si(2)Nb6Fe2Si4 cuboctahedra, corners with eight equivalent Si(1)Nb6Fe4Si2 cuboctahedra, edges with two equivalent Si(2)Nb6Fe2Si4 cuboctahedra, edges with four equivalent Fe(2)Nb6Fe2Si4 cuboctahedra, faces with four equivalent Si(1)Nb6Fe4Si2 cuboctahedra, faces with six equivalent Fe(1)Nb6FeSi5 cuboctahedra, and faces with eight equivalent Si(3)Nb6Fe2Si4 cuboctahedra. In the third Si site, Si(3) is bonded to two Nb(1,1); four Nb(2,2); two equivalent Fe(1); two equivalent Si(2); and two equivalent Si(3) atoms to form SiNb6Fe2Si4 cuboctahedra that share corners with four equivalent Fe(2)Nb6Fe2Si4 cuboctahedra, corners with four equivalent Fe(1)Nb6FeSi5 cuboctahedra, corners with four equivalent Si(3)Nb6Fe2Si4 cuboctahedra, corners with six equivalent Si(1)Nb6Fe4Si2 cuboctahedra, edges with two equivalent Si(3)Nb6Fe2Si4 cuboctahedra, edges with four equivalent Si(1)Nb6Fe4Si2 cuboctahedra, faces with two equivalent Fe(2)Nb6Fe2Si4 cuboctahedra, faces with two equivalent Si(1)Nb6Fe4Si2 cuboctahedra, faces with four equivalent Si(2)Nb6Fe2Si4 cuboctahedra, faces with four equivalent Si(3)Nb6Fe2Si4 cuboctahedra, and faces with six equivalent Fe(1)Nb6FeSi5 cuboctahedra. is represented by the CIF file [CIF]
data_Nb4Fe3Si5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.900
_cell_length_b   4.900
_cell_length_c   7.660
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   119.381
_symmetry_Int_Tables_number   1
_cell_volume   160.263
_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
  Nb  Nb0  1  0.668  0.332  0.186  1.0
  Nb  Nb1  1  0.334  0.666  0.319  1.0
  Nb  Nb2  1  0.334  0.666  0.681  1.0
  Nb  Nb3  1  0.668  0.332  0.814  1.0
  Fe  Fe4  1  0.998  0.002  0.254  1.0
  Fe  Fe5  1  0.998  0.002  0.746  1.0
  Fe  Fe6  1  0.170  0.830  0.000  1.0
  Si  Si7  1  0.167  0.336  0.000  1.0
  Si  Si8  1  0.664  0.833  0.000  1.0
  Si  Si9  1  0.831  0.169  0.500  1.0
  Si  Si10  1  0.832  0.665  0.500  1.0
  Si  Si11  1  0.335  0.168  0.500  1.0
[/CIF]
.
The material described by Nb4Fe3Si5 crystallizes in the orthorhombic Amm2 space group. There are six inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 16-coordinate geometry to one Nb(1); three Nb(2,2); two equivalent Fe(2); three equivalent Fe(1); one Si(2); two equivalent Si(3); and four equivalent Si(1) atoms. In the second Nb site, Nb(2) is bonded in a 16-coordinate geometry to one Nb(2); three Nb(1,1); one Fe(2); three equivalent Fe(1); two equivalent Si(1); two equivalent Si(2); and four equivalent Si(3) atoms. In the third Nb site, Nb(2) is bonded in a 16-coordinate geometry to one Nb(2); three Nb(1,1); one Fe(2); three equivalent Fe(1); two equivalent Si(1); two equivalent Si(2); and four equivalent Si(3) atoms. In the fourth Nb site, Nb(1) is bonded in a 16-coordinate geometry to one Nb(1), three equivalent Nb(2), two equivalent Fe(2), three equivalent Fe(1), one Si(2), two equivalent Si(3), and four equivalent Si(1) atoms. In the fifth Nb site, Nb(1) is bonded in a 16-coordinate geometry to one Nb(1); three Nb(2,2); two equivalent Fe(2); three equivalent Fe(1); one Si(2); two equivalent Si(3); and four equivalent Si(1) atoms. In the sixth Nb site, Nb(1) is bonded in a 16-coordinate geometry to one Nb(1), three equivalent Nb(2), two equivalent Fe(2), three equivalent Fe(1), one Si(2), two equivalent Si(3), and four equivalent Si(1) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to three Nb(1,1); three Nb(2,2); one Fe(2); one Si(2); two equivalent Si(1); and two equivalent Si(3) atoms to form FeNb6FeSi5 cuboctahedra that share corners with two equivalent Fe(2)Nb6Fe2Si4 cuboctahedra, corners with two equivalent Si(2)Nb6Fe2Si4 cuboctahedra, corners with four equivalent Si(3)Nb6Fe2Si4 cuboctahedra, corners with four equivalent Si(1)Nb6Fe4Si2 cuboctahedra, edges with six equivalent Fe(1)Nb6FeSi5 cuboctahedra, faces with two equivalent Fe(1)Nb6FeSi5 cuboctahedra, faces with three equivalent Fe(2)Nb6Fe2Si4 cuboctahedra, faces with three equivalent Si(2)Nb6Fe2Si4 cuboctahedra, faces with six equivalent Si(3)Nb6Fe2Si4 cuboctahedra, and faces with six equivalent Si(1)Nb6Fe4Si2 cuboctahedra. In the second Fe site, Fe(2) is bonded to two Nb(2,2); four Nb(1,1); two equivalent Fe(1); and four equivalent Si(1) atoms to form FeNb6Fe2Si4 cuboctahedra that share corners with two equivalent Si(2)Nb6Fe2Si4 cuboctahedra, corners with four equivalent Fe(2)Nb6Fe2Si4 cuboctahedra, corners with four equivalent Fe(1)Nb6FeSi5 cuboctahedra, corners with eight equivalent Si(3)Nb6Fe2Si4 cuboctahedra, edges with two equivalent Fe(2)Nb6Fe2Si4 cuboctahedra, edges with four equivalent Si(2)Nb6Fe2Si4 cuboctahedra, faces with four equivalent Si(3)Nb6Fe2Si4 cuboctahedra, faces with six equivalent Fe(1)Nb6FeSi5 cuboctahedra, and faces with eight equivalent Si(1)Nb6Fe4Si2 cuboctahedra. There are three inequivalent Si sites. In the first Si site, Si(1) is bonded to two Nb(2,2); four Nb(1,1,1,1); two equivalent Fe(1); two equivalent Fe(2); and two equivalent Si(1) atoms to form SiNb6Fe4Si2 cuboctahedra that share corners with four equivalent Fe(1)Nb6FeSi5 cuboctahedra, corners with four equivalent Si(2)Nb6Fe2Si4 cuboctahedra, corners with four equivalent Si(1)Nb6Fe4Si2 cuboctahedra, corners with six equivalent Si(3)Nb6Fe2Si4 cuboctahedra, edges with two equivalent Si(1)Nb6Fe4Si2 cuboctahedra, edges with four equivalent Si(3)Nb6Fe2Si4 cuboctahedra, faces with two equivalent Si(2)Nb6Fe2Si4 cuboctahedra, faces with two equivalent Si(3)Nb6Fe2Si4 cuboctahedra, faces with four equivalent Fe(2)Nb6Fe2Si4 cuboctahedra, faces with four equivalent Si(1)Nb6Fe4Si2 cuboctahedra, and faces with six equivalent Fe(1)Nb6FeSi5 cuboctahedra. In the second Si site, Si(2) is bonded to two Nb(1,1); four equivalent Nb(2); two equivalent Fe(1); and four equivalent Si(3) atoms to form SiNb6Fe2Si4 cuboctahedra that share corners with two equivalent Fe(2)Nb6Fe2Si4 cuboctahedra, corners with four equivalent Fe(1)Nb6FeSi5 cuboctahedra, corners with four equivalent Si(2)Nb6Fe2Si4 cuboctahedra, corners with eight equivalent Si(1)Nb6Fe4Si2 cuboctahedra, edges with two equivalent Si(2)Nb6Fe2Si4 cuboctahedra, edges with four equivalent Fe(2)Nb6Fe2Si4 cuboctahedra, faces with four equivalent Si(1)Nb6Fe4Si2 cuboctahedra, faces with six equivalent Fe(1)Nb6FeSi5 cuboctahedra, and faces with eight equivalent Si(3)Nb6Fe2Si4 cuboctahedra. In the third Si site, Si(3) is bonded to two Nb(1,1); four Nb(2,2); two equivalent Fe(1); two equivalent Si(2); and two equivalent Si(3) atoms to form SiNb6Fe2Si4 cuboctahedra that share corners with four equivalent Fe(2)Nb6Fe2Si4 cuboctahedra, corners with four equivalent Fe(1)Nb6FeSi5 cuboctahedra, corners with four equivalent Si(3)Nb6Fe2Si4 cuboctahedra, corners with six equivalent Si(1)Nb6Fe4Si2 cuboctahedra, edges with two equivalent Si(3)Nb6Fe2Si4 cuboctahedra, edges with four equivalent Si(1)Nb6Fe4Si2 cuboctahedra, faces with two equivalent Fe(2)Nb6Fe2Si4 cuboctahedra, faces with two equivalent Si(1)Nb6Fe4Si2 cuboctahedra, faces with four equivalent Si(2)Nb6Fe2Si4 cuboctahedra, faces with four equivalent Si(3)Nb6Fe2Si4 cuboctahedra, and faces with six equivalent Fe(1)Nb6FeSi5 cuboctahedra. is represented by the CIF file [CIF]
data_Nb4Fe3Si5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.900
_cell_length_b   4.900
_cell_length_c   7.660
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   119.381
_symmetry_Int_Tables_number   1
_cell_volume   160.263
_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
  Nb  Nb0  1  0.668  0.332  0.186  1.0
  Nb  Nb1  1  0.334  0.666  0.319  1.0
  Nb  Nb2  1  0.334  0.666  0.681  1.0
  Nb  Nb3  1  0.668  0.332  0.814  1.0
  Fe  Fe4  1  0.998  0.002  0.254  1.0
  Fe  Fe5  1  0.998  0.002  0.746  1.0
  Fe  Fe6  1  0.170  0.830  0.000  1.0
  Si  Si7  1  0.167  0.336  0.000  1.0
  Si  Si8  1  0.664  0.833  0.000  1.0
  Si  Si9  1  0.831  0.169  0.500  1.0
  Si  Si10  1  0.832  0.665  0.500  1.0
  Si  Si11  1  0.335  0.168  0.500  1.0
[/CIF]
.