data_Sc2TaRe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.81
_cell_length_b   4.74
_cell_length_c   5.57
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2TaRe
_chemical_formula_sum   'Sc2 Ta1 Re1'
_cell_volume   74.26
_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  0.41  0.37  0.13  1.0
  Sc  Sc2  1  0.41  0.37  0.44  1.0
  Ta  Ta3  1  0.0  0.0  0.0  1.0
  Re  Re0  1  0.0  0.0  0.78  1.0

data_Sc2TaRe
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.81
_cell_length_b   4.74
_cell_length_c   5.57
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2TaRe
_chemical_formula_sum   'Sc2 Ta1 Re1'
_cell_volume   74.26
_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  0.41  0.37  0.13  1.0
  Sc  Sc1  1  0.41  0.37  0.44  1.0
  Ta  Ta2  1  0.0  0.0  0.0  1.0
  Re  Re3  1  0.0  0.0  0.78  1.0

Sc Sc Ta Re
Sc Sc Ta Re 0 1 o o o 2 3 o o - 
Sc2TaRe crystallizes in the triclinic P1 space group. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a 3-coordinate geometry to one Sc(2) and two equivalent Ta(1) atoms. The Sc(1)-Sc(2) bond length is 1.73 Å. There is one shorter (2.22 Å) and one longer (2.54 Å) Sc(1)-Ta(1) bond length. In the second Sc site, Sc(2) is bonded in a 6-coordinate geometry to one Sc(1), two equivalent Sc(2), and three equivalent Re(1) atoms. Both Sc(2)-Sc(2) bond lengths are 2.81 Å. There are a spread of Sc(2)-Re(1) bond distances ranging from 2.84-3.72 Å. Ta(1) is bonded in a distorted single-bond geometry to two equivalent Sc(1) and one Re(1) atom. The Ta(1)-Re(1) bond length is 1.20 Å. Re(1) is bonded in a single-bond geometry to three equivalent Sc(2) and one Ta(1) atom.