The structure described by ZrNbSi crystallizes in the orthorhombic Amm2 space group. There are three inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 16-coordinate geometry to one Zr(1), three equivalent Zr(2), three equivalent Nb(1), four equivalent Nb(2), one Si(3), two equivalent Si(1), and two equivalent Si(2) atoms. In the second Zr site, Zr(2) is bonded in a 16-coordinate geometry to one Zr(2); three Zr(1,1); two equivalent Nb(2); three equivalent Nb(1); one Si(1); two equivalent Si(3); and four equivalent Si(2) atoms. In the third Zr site, Zr(1) is bonded in a 16-coordinate geometry to one Zr(1), three equivalent Zr(2), three equivalent Nb(1), four equivalent Nb(2), one Si(3), two equivalent Si(1), and two equivalent Si(2) atoms. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 12-coordinate geometry to three Zr(1,1); three equivalent Zr(2); two equivalent Nb(2); one Si(1); one Si(3); and two equivalent Si(2) atoms. In the second Nb site, Nb(2) is bonded to two equivalent Zr(2); four Zr(1,1); two equivalent Nb(1); two equivalent Nb(2); and two equivalent Si(1) atoms to form distorted NbZr6Nb4Si2 cuboctahedra that share corners with four equivalent Nb(2)Zr6Nb4Si2 cuboctahedra, edges with two equivalent Nb(2)Zr6Nb4Si2 cuboctahedra, faces with four equivalent Nb(2)Zr6Nb4Si2 cuboctahedra, and faces with four equivalent Si(1)Zr6Nb6 cuboctahedra. There are three inequivalent Si sites. In the first Si site, Si(1) is bonded to two equivalent Zr(2), four equivalent Zr(1), two equivalent Nb(1), and four equivalent Nb(2) atoms to form SiZr6Nb6 cuboctahedra that share corners with four equivalent Si(1)Zr6Nb6 cuboctahedra, edges with two equivalent Si(1)Zr6Nb6 cuboctahedra, and faces with eight equivalent Nb(2)Zr6Nb4Si2 cuboctahedra. In the second Si site, Si(2) is bonded in a 10-coordinate geometry to two Zr(1,1); four equivalent Zr(2); two equivalent Nb(1); one Si(2); and one Si(3) atom. In the third Si site, Si(3) is bonded in a 10-coordinate geometry to two Zr(1,1); four equivalent Zr(2); two equivalent Nb(1); and two equivalent Si(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_ZrNbSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.507
_cell_length_b   5.510
_cell_length_c   8.368
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.017
_symmetry_Int_Tables_number   1
_cell_volume   219.830
_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
  Zr  Zr0  1  0.666  0.333  0.551  1.0
  Zr  Zr1  1  0.328  0.664  0.438  1.0
  Zr  Zr2  1  0.328  0.664  0.062  1.0
  Zr  Zr3  1  0.666  0.333  0.949  1.0
  Nb  Nb4  1  0.001  0.000  0.476  1.0
  Nb  Nb5  1  0.001  0.000  0.024  1.0
  Nb  Nb6  1  0.168  0.337  0.750  1.0
  Nb  Nb7  1  0.168  0.831  0.750  1.0
  Si  Si8  1  0.667  0.834  0.750  1.0
  Si  Si9  1  0.816  0.629  0.250  1.0
  Si  Si10  1  0.816  0.187  0.250  1.0
  Si  Si11  1  0.375  0.188  0.250  1.0
[/CIF]
.
The structure described by ZrNbSi crystallizes in the orthorhombic Amm2 space group. There are three inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 16-coordinate geometry to one Zr(1), three equivalent Zr(2), three equivalent Nb(1), four equivalent Nb(2), one Si(3), two equivalent Si(1), and two equivalent Si(2) atoms. In the second Zr site, Zr(2) is bonded in a 16-coordinate geometry to one Zr(2); three Zr(1,1); two equivalent Nb(2); three equivalent Nb(1); one Si(1); two equivalent Si(3); and four equivalent Si(2) atoms. In the third Zr site, Zr(1) is bonded in a 16-coordinate geometry to one Zr(1), three equivalent Zr(2), three equivalent Nb(1), four equivalent Nb(2), one Si(3), two equivalent Si(1), and two equivalent Si(2) atoms. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 12-coordinate geometry to three Zr(1,1); three equivalent Zr(2); two equivalent Nb(2); one Si(1); one Si(3); and two equivalent Si(2) atoms. In the second Nb site, Nb(2) is bonded to two equivalent Zr(2); four Zr(1,1); two equivalent Nb(1); two equivalent Nb(2); and two equivalent Si(1) atoms to form distorted NbZr6Nb4Si2 cuboctahedra that share corners with four equivalent Nb(2)Zr6Nb4Si2 cuboctahedra, edges with two equivalent Nb(2)Zr6Nb4Si2 cuboctahedra, faces with four equivalent Nb(2)Zr6Nb4Si2 cuboctahedra, and faces with four equivalent Si(1)Zr6Nb6 cuboctahedra. There are three inequivalent Si sites. In the first Si site, Si(1) is bonded to two equivalent Zr(2), four equivalent Zr(1), two equivalent Nb(1), and four equivalent Nb(2) atoms to form SiZr6Nb6 cuboctahedra that share corners with four equivalent Si(1)Zr6Nb6 cuboctahedra, edges with two equivalent Si(1)Zr6Nb6 cuboctahedra, and faces with eight equivalent Nb(2)Zr6Nb4Si2 cuboctahedra. In the second Si site, Si(2) is bonded in a 10-coordinate geometry to two Zr(1,1); four equivalent Zr(2); two equivalent Nb(1); one Si(2); and one Si(3) atom. In the third Si site, Si(3) is bonded in a 10-coordinate geometry to two Zr(1,1); four equivalent Zr(2); two equivalent Nb(1); and two equivalent Si(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_ZrNbSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.507
_cell_length_b   5.510
_cell_length_c   8.368
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.017
_symmetry_Int_Tables_number   1
_cell_volume   219.830
_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
  Zr  Zr0  1  0.666  0.333  0.551  1.0
  Zr  Zr1  1  0.328  0.664  0.438  1.0
  Zr  Zr2  1  0.328  0.664  0.062  1.0
  Zr  Zr3  1  0.666  0.333  0.949  1.0
  Nb  Nb4  1  0.001  0.000  0.476  1.0
  Nb  Nb5  1  0.001  0.000  0.024  1.0
  Nb  Nb6  1  0.168  0.337  0.750  1.0
  Nb  Nb7  1  0.168  0.831  0.750  1.0
  Si  Si8  1  0.667  0.834  0.750  1.0
  Si  Si9  1  0.816  0.629  0.250  1.0
  Si  Si10  1  0.816  0.187  0.250  1.0
  Si  Si11  1  0.375  0.188  0.250  1.0
[/CIF]
.