data_ScTi2Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.16
_cell_length_b   5.02
_cell_length_c   5.37
_cell_angle_alpha   90.0
_cell_angle_beta   94.16
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTi2Bi
_chemical_formula_sum   'Sc1 Ti2 Bi1'
_cell_volume   84.89
_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
  Ti  Ti2  1  0.15  0.51  0.21  1.0
  Ti  Ti3  1  0.62  0.51  0.15  1.0
  Bi  Bi0  1  0.38  0.0  0.68  1.0

data_ScTi2Bi
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.16
_cell_length_b   5.02
_cell_length_c   5.37
_cell_angle_alpha   90.0
_cell_angle_beta   94.16
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTi2Bi
_chemical_formula_sum   'Sc1 Ti2 Bi1'
_cell_volume   84.89
_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
  Ti  Ti1  1  0.15  0.51  0.21  1.0
  Ti  Ti2  1  0.62  0.51  0.15  1.0
  Bi  Bi3  1  0.38  0.0  0.68  1.0

Sc Ti Ti Bi
Sc Ti Ti Bi 0 3 - o - 0 3 o o - 0 1 o - o 0 1 o o o 1 2 - o o 1 2 o o o 
ScTi2Bi crystallizes in the triclinic P1 space group. Sc(1) is bonded in a 2-coordinate geometry to two equivalent Ti(1) and two equivalent Bi(1) atoms. There is one shorter (2.72 Å) and one longer (2.81 Å) Sc(1)-Ti(1) bond length. There is one shorter (2.17 Å) and one longer (2.50 Å) Sc(1)-Bi(1) bond length. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 6-coordinate geometry to two equivalent Sc(1), two equivalent Ti(2), and two equivalent Bi(1) atoms. There is one shorter (1.54 Å) and one longer (1.66 Å) Ti(1)-Ti(2) bond length. There is one shorter (3.58 Å) and one longer (3.65 Å) Ti(1)-Bi(1) bond length. In the second Ti site, Ti(2) is bonded in a 2-coordinate geometry to two equivalent Ti(1) atoms. Bi(1) is bonded in a distorted L-shaped geometry to two equivalent Sc(1) and two equivalent Ti(1) atoms.