data_ScReSi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.43
_cell_length_b   4.43
_cell_length_c   3.17
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   103.68
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScReSi2
_chemical_formula_sum   'Sc1 Re1 Si2'
_cell_volume   60.44
_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
  Sc  Sc1  1  0.0  0.0  0.0  1.0
  Re  Re0  1  0.74  0.0  0.0  1.0
  Si  Si2  1  0.37  0.74  0.59  1.0
  Si  Si3  1  0.37  0.26  0.59  1.0

data_ScReSi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.17
_cell_length_b   4.43
_cell_length_c   4.43
_cell_angle_alpha   103.68
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScReSi2
_chemical_formula_sum   'Sc1 Re1 Si2'
_cell_volume   60.44
_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
  Sc  Sc0  1  0.0  0.0  0.0  1.0
  Re  Re1  1  0.0  0.74  0.0  1.0
  Si  Si2  1  0.59  0.37  0.26  1.0
  Si  Si3  1  0.59  0.37  0.74  1.0

Sc Re Si Si
ScReSi2 crystallizes in the triclinic P1 space group. Sc(1) is bonded in a 1-coordinate geometry to one Re(1), one Si(2), and two equivalent Si(1) atoms. The Sc(1)-Re(1) bond length is 1.17 Å. The Sc(1)-Si(2) bond length is 2.19 Å. There is one shorter (2.56 Å) and one longer (2.88 Å) Sc(1)-Si(1) bond length. Re(1) is bonded in a single-bond geometry to one Sc(1) and two equivalent Si(1) atoms. There is one shorter (2.19 Å) and one longer (2.56 Å) Re(1)-Si(1) bond length. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded in a 6-coordinate geometry to two equivalent Sc(1), two equivalent Re(1), and two equivalent Si(2) atoms. There is one shorter (2.13 Å) and one longer (2.30 Å) Si(1)-Si(2) bond length. In the second Si site, Si(2) is bonded in a 1-coordinate geometry to one Sc(1) and two equivalent Si(1) atoms.