data_KScTlMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.2
_cell_length_b   5.2
_cell_length_c   5.2
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KScTlMo
_chemical_formula_sum   'K1 Sc1 Tl1 Mo1'
_cell_volume   99.35
_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  K0  1  0.0  0.0  0.0  1.0
  Sc  Sc2  1  0.84  0.84  0.84  1.0
  Tl  Tl3  1  0.51  0.51  0.51  1.0
  Mo  Mo1  1  0.68  0.68  0.68  1.0

data_KScTlMo
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.2
_cell_length_b   5.2
_cell_length_c   12.73
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   KScTlMo
_chemical_formula_sum   'K3 Sc3 Tl3 Mo3'
_cell_volume   298.06
_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  0.16  1.0
  Tl  Tl2  3  0.0  0.0  0.49  1.0
  Mo  Mo3  3  0.0  0.0  0.32  1.0

K Sc Tl Mo
KScMoTl crystallizes in the trigonal R3m space group. K(1) is bonded to one Sc(1) and three equivalent Mo(1) atoms to form distorted KScMo3 trigonal pyramids that share  a cornercorner with one Mo(1)K3ScTl trigonal bipyramid and corners with six equivalent K(1)ScMo3 trigonal pyramids. The K(1)-Sc(1) bond length is 2.06 Å. All K(1)-Mo(1) bond lengths are 3.00 Å. Sc(1) is bonded in a distorted linear geometry to one K(1) and one Mo(1) atom. The Sc(1)-Mo(1) bond length is 2.06 Å. Mo(1) is bonded to three equivalent K(1), one Sc(1), and one Tl(1) atom to form distorted MoK3ScTl trigonal bipyramids that share corners with six equivalent Mo(1)K3ScTl trigonal bipyramids and  a cornercorner with one K(1)ScMo3 trigonal pyramid. The Mo(1)-Tl(1) bond length is 2.06 Å. Tl(1) is bonded in a distorted single-bond geometry to one Mo(1) atom.