data_KScTiBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.18
_cell_length_b   5.18
_cell_length_c   5.18
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KScTiBi
_chemical_formula_sum   'K1 Sc1 Ti1 Bi1'
_cell_volume   98.11
_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
  K  K1  1  0.0  0.0  0.0  1.0
  Sc  Sc2  1  0.49  0.49  0.49  1.0
  Ti  Ti3  1  0.83  0.83  0.83  1.0
  Bi  Bi0  1  0.66  0.66  0.66  1.0

data_KScTiBi
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.18
_cell_length_b   5.18
_cell_length_c   12.68
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   KScTiBi
_chemical_formula_sum   'K3 Sc3 Ti3 Bi3'
_cell_volume   294.34
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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
  K  K0  3  0.0  0.0  0.0  1.0
  Sc  Sc1  3  0.0  0.0  0.51  1.0
  Ti  Ti2  3  0.0  0.0  0.17  1.0
  Bi  Bi3  3  0.0  0.0  0.34  1.0

K Sc Ti Bi
KScTiBi crystallizes in the trigonal R3m space group. K(1) is bonded to one Ti(1) and three equivalent Bi(1) atoms to form distorted KTiBi3 trigonal pyramids that share  a cornercorner with one Bi(1)K3ScTi trigonal bipyramid and corners with six equivalent K(1)TiBi3 trigonal pyramids. The K(1)-Ti(1) bond length is 2.15 Å. All K(1)-Bi(1) bond lengths are 2.99 Å. Sc(1) is bonded in a distorted single-bond geometry to one Bi(1) atom. The Sc(1)-Bi(1) bond length is 2.15 Å. Ti(1) is bonded in a distorted linear geometry to one K(1) and one Bi(1) atom. The Ti(1)-Bi(1) bond length is 2.15 Å. Bi(1) is bonded to three equivalent K(1), one Sc(1), and one Ti(1) atom to form distorted BiK3ScTi trigonal bipyramids that share corners with six equivalent Bi(1)K3ScTi trigonal bipyramids and  a cornercorner with one K(1)TiBi3 trigonal pyramid.