data_ScTa2In
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.97
_cell_length_b   2.97
_cell_length_c   9.44
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   104.63
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTa2In
_chemical_formula_sum   'Sc1 Ta2 In1'
_cell_volume   80.59
_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  0.25  1.0
  Ta  Ta2  1  0.82  0.0  0.38  1.0
  Ta  Ta3  1  0.0  0.0  0.19  1.0
  In  In0  1  0.82  0.0  0.79  1.0

data_ScTa2In
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.97
_cell_length_b   2.97
_cell_length_c   9.44
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   104.63
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTa2In
_chemical_formula_sum   'Sc1 Ta2 In1'
_cell_volume   80.59
_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  0.25  1.0
  Ta  Ta1  1  0.0  0.0  0.19  1.0
  Ta  Ta2  1  0.82  0.0  0.38  1.0
  In  In3  1  0.82  0.0  0.79  1.0

Sc Ta Ta In
Sc Ta Ta In 0 2 o o o 0 1 - o o 3 3 o + o 3 3 + o o 
ScTa2In crystallizes in the triclinic P1 space group. Sc(1) is bonded in a distorted bent 150 degrees geometry to one Ta(1) and one Ta(2) atom. The Sc(1)-Ta(1) bond length is 1.31 Å. The Sc(1)-Ta(2) bond length is 0.58 Å. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded in a single-bond geometry to one Sc(1) and one In(1) atom. The Ta(1)-In(1) bond length is 3.90 Å. In the second Ta site, Ta(2) is bonded in a single-bond geometry to one Sc(1) and one In(1) atom. The Ta(2)-In(1) bond length is 3.82 Å. In(1) is bonded in a 6-coordinate geometry to one Ta(1), one Ta(2), and four equivalent In(1) atoms. All In(1)-In(1) bond lengths are 2.97 Å.