data_NbCrSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.66
_cell_length_b   6.66
_cell_length_c   3.32
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbCrSi
_chemical_formula_sum   'Nb3 Cr3 Si3'
_cell_volume   127.33
_cell_formula_units_Z   3
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  0.35  0.33  0.0  1.0
  Nb  Nb1  1  0.96  0.0  0.0  1.0
  Nb  Nb2  1  0.02  0.43  0.0  1.0
  Cr  Cr3  1  0.16  0.46  0.66  1.0
  Cr  Cr4  1  0.69  0.0  0.66  1.0
  Cr  Cr5  1  0.48  0.3  0.66  1.0
  Si  Si6  1  0.0  0.0  0.0  1.0
  Si  Si7  1  0.0  0.84  0.66  1.0
  Si  Si8  1  0.33  0.92  0.66  1.0

data_NbCrSi
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.32
_cell_length_b   6.66
_cell_length_c   6.66
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbCrSi
_chemical_formula_sum   'Nb3 Cr3 Si3'
_cell_volume   127.33
_cell_formula_units_Z   3
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  0.0  0.02  0.43  1.0
  Nb  Nb1  1  0.0  0.35  0.33  1.0
  Nb  Nb2  1  0.0  0.96  0.0  1.0
  Cr  Cr3  1  0.66  0.16  0.46  1.0
  Cr  Cr4  1  0.66  0.48  0.3  1.0
  Cr  Cr5  1  0.66  0.69  0.0  1.0
  Si  Si6  1  0.0  0.0  0.0  1.0
  Si  Si7  1  0.66  0.0  0.84  1.0
  Si  Si8  1  0.66  0.33  0.92  1.0

Nb Nb Nb Cr Cr Cr Si Si Si
Nb Nb Nb Cr Cr Cr Si Si Si 0 5 o o - 1 6 + o o 1 4 o o - 1 7 + - - 2 3 o o - 4 8 o - o 4 6 + o + 5 8 o - o 6 7 o - - 7 8 o o o 
CrNbSi crystallizes in the triclinic P1 space group. There are three inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 4-coordinate geometry to one Cr(1), two equivalent Cr(3), and one Si(1) atom. The Nb(1)-Cr(1) bond length is 2.17 Å. There is one shorter (1.53 Å) and one longer (2.42 Å) Nb(1)-Cr(3) bond length. The Nb(1)-Si(1) bond length is 2.26 Å. In the second Nb site, Nb(2) is bonded in a single-bond geometry to one Cr(2) and one Si(1) atom. The Nb(2)-Cr(2) bond length is 2.16 Å. The Nb(2)-Si(1) bond length is 0.24 Å. In the third Nb site, Nb(3) is bonded in a distorted single-bond geometry to one Cr(1) atom. The Nb(3)-Cr(1) bond length is 1.41 Å. There are three inequivalent Cr sites. In the first Cr site, Cr(1) is bonded in a distorted single-bond geometry to one Nb(1), one Nb(3), and one Si(3) atom. The Cr(1)-Si(3) bond length is 2.68 Å. In the second Cr site, Cr(2) is bonded in a distorted bent 150 degrees geometry to one Nb(2) and one Si(3) atom. The Cr(2)-Si(3) bond length is 2.18 Å. In the third Cr site, Cr(3) is bonded in a 3-coordinate geometry to two equivalent Nb(1) and one Si(3) atom. The Cr(3)-Si(3) bond length is 2.21 Å. There are three inequivalent Si sites. In the first Si site, Si(1) is bonded in a single-bond geometry to one Nb(1), one Nb(2), and one Si(2) atom. The Si(1)-Si(2) bond length is 1.54 Å. In the second Si site, Si(2) is bonded in a 2-coordinate geometry to one Si(1) and one Si(3) atom. The Si(2)-Si(3) bond length is 1.98 Å. In the third Si site, Si(3) is bonded in a distorted square co-planar geometry to one Cr(1), one Cr(2), one Cr(3), and one Si(2) atom.