data_Sc2(NbSi)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.38
_cell_length_b   7.77
_cell_length_c   7.77
_cell_angle_alpha   120.44
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2(NbSi)3
_chemical_formula_sum   'Sc4 Nb6 Si6'
_cell_volume   279.88
_cell_formula_units_Z   2
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
  Sc  Sc0  1  0.0  0.0  0.9  1.0
  Sc  Sc1  1  0.0  0.05  0.89  1.0
  Sc  Sc2  1  0.0  0.95  0.89  1.0
  Sc  Sc3  1  0.69  0.0  0.78  1.0
  Nb  Nb4  1  0.69  0.03  0.88  1.0
  Nb  Nb5  1  0.69  0.97  0.88  1.0
  Nb  Nb6  1  0.04  0.75  0.85  1.0
  Nb  Nb7  1  0.04  0.25  0.85  1.0
  Nb  Nb8  1  0.34  0.25  0.85  1.0
  Nb  Nb9  1  0.34  0.75  0.85  1.0
  Si  Si10  1  0.0  0.0  0.66  1.0
  Si  Si11  1  0.0  0.66  0.52  1.0
  Si  Si12  1  0.0  0.34  0.52  1.0
  Si  Si13  1  0.69  0.0  0.99  1.0
  Si  Si14  1  0.69  0.1  0.35  1.0
  Si  Si15  1  0.69  0.9  0.35  1.0

data_Sc2(NbSi)3
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.38
_cell_length_b   7.72
_cell_length_c   7.77
_cell_angle_alpha   119.78
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2(NbSi)3
_chemical_formula_sum   'Sc4 Nb6 Si6'
_cell_volume   279.88
_cell_formula_units_Z   2
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
  Sc  Sc0  1  0.0  0.11  0.16  1.0
  Sc  Sc1  1  0.0  0.1  0.1  1.0
  Sc  Sc2  1  0.0  0.11  0.06  1.0
  Sc  Sc3  1  0.69  0.22  0.22  1.0
  Nb  Nb4  1  0.04  0.15  0.39  1.0
  Nb  Nb5  1  0.04  0.15  0.9  1.0
  Nb  Nb6  1  0.34  0.15  0.39  1.0
  Nb  Nb7  1  0.34  0.15  0.9  1.0
  Nb  Nb8  1  0.69  0.12  0.09  1.0
  Nb  Nb9  1  0.69  0.12  0.16  1.0
  Si  Si10  1  0.0  0.48  0.82  1.0
  Si  Si11  1  0.0  0.34  0.34  1.0
  Si  Si12  1  0.0  0.48  0.14  1.0
  Si  Si13  1  0.69  0.01  0.01  1.0
  Si  Si14  1  0.69  0.65  0.54  1.0
  Si  Si15  1  0.69  0.65  0.75  1.0

Sc Sc Sc Sc Nb Nb Nb Nb Nb Nb Si Si Si Si Si Si
Sc2(NbSi)3 crystallizes in the triclinic P1 space group. There are four inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a distorted linear geometry to one Sc(2) and one Sc(3) atom. The Sc(1)-Sc(2) bond length is 0.42 Å. The Sc(1)-Sc(3) bond length is 0.36 Å. In the second Sc site, Sc(2) is bonded in a 2-coordinate geometry to one Sc(1), one Nb(4), and one Si(1) atom. The Sc(2)-Nb(4) bond length is 1.72 Å. The Sc(2)-Si(1) bond length is 1.60 Å. In the third Sc site, Sc(3) is bonded in a distorted linear geometry to one Sc(1) and one Nb(3) atom. The Sc(3)-Nb(3) bond length is 1.44 Å. In the fourth Sc site, Sc(4) is bonded in a single-bond geometry to one Nb(1), one Nb(5), one Si(1), and one Si(6) atom. The Sc(4)-Nb(1) bond length is 0.67 Å. The Sc(4)-Nb(5) bond length is 2.54 Å. The Sc(4)-Si(1) bond length is 1.90 Å. The Sc(4)-Si(6) bond length is 2.98 Å. There are six inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a water-like geometry to one Sc(4) and one Nb(2) atom. The Nb(1)-Nb(2) bond length is 0.53 Å. In the second Nb site, Nb(2) is bonded in a water-like geometry to one Nb(1) and one Si(4) atom. The Nb(2)-Si(4) bond length is 0.80 Å. In the third Nb site, Nb(3) is bonded in a distorted single-bond geometry to one Sc(3), one Nb(6), one Si(2), and one Si(3) atom. The Nb(3)-Nb(6) bond length is 1.62 Å. The Nb(3)-Si(2) bond length is 2.31 Å. The Nb(3)-Si(3) bond length is 2.91 Å. In the fourth Nb site, Nb(4) is bonded in a 4-coordinate geometry to one Sc(2), one Nb(5), one Si(1), and one Si(3) atom. The Nb(4)-Nb(5) bond length is 1.62 Å. The Nb(4)-Si(1) bond length is 1.75 Å. The Nb(4)-Si(3) bond length is 3.03 Å. In the fifth Nb site, Nb(5) is bonded in a 2-coordinate geometry to one Sc(4) and one Nb(4) atom. In the sixth Nb site, Nb(6) is bonded in a 2-coordinate geometry to one Nb(3) and one Si(4) atom. The Nb(6)-Si(4) bond length is 2.51 Å. There are six inequivalent Si sites. In the first Si site, Si(1) is bonded in a 3-coordinate geometry to one Sc(2), one Sc(4), one Nb(4), and one Si(6) atom. The Si(1)-Si(6) bond length is 2.70 Å. In the second Si site, Si(2) is bonded in a 1-coordinate geometry to one Nb(3) and one Si(3) atom. The Si(2)-Si(3) bond length is 2.44 Å. In the third Si site, Si(3) is bonded in a distorted rectangular see-saw-like geometry to one Nb(3), one Nb(4), one Si(2), and one Si(5) atom. The Si(3)-Si(5) bond length is 2.35 Å. In the fourth Si site, Si(4) is bonded in a single-bond geometry to one Nb(2), one Nb(6), and one Si(5) atom. The Si(4)-Si(5) bond length is 2.49 Å. In the fifth Si site, Si(5) is bonded in a distorted trigonal non-coplanar geometry to one Si(3), one Si(4), and one Si(6) atom. The Si(5)-Si(6) bond length is 1.62 Å. In the sixth Si site, Si(6) is bonded in a 3-coordinate geometry to one Sc(4), one Si(1), and one Si(5) atom.