data_NaScTiTl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.0
_cell_length_b   5.0
_cell_length_c   5.0
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaScTiTl
_chemical_formula_sum   'Na1 Sc1 Ti1 Tl1'
_cell_volume   88.48
_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
  Na  Na0  1  0.0  0.0  0.0  1.0
  Sc  Sc1  1  0.31  0.31  0.31  1.0
  Ti  Ti2  1  0.77  0.77  0.77  1.0
  Tl  Tl3  1  0.54  0.54  0.54  1.0

data_NaScTiTl
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.0
_cell_length_b   5.0
_cell_length_c   12.25
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   NaScTiTl
_chemical_formula_sum   'Na3 Sc3 Ti3 Tl3'
_cell_volume   265.43
_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
  Na  Na0  3  0.0  0.0  0.0  1.0
  Sc  Sc1  3  0.0  0.0  0.69  1.0
  Ti  Ti2  3  0.0  0.0  0.23  1.0
  Tl  Tl3  3  0.0  0.0  0.46  1.0

Na Sc Ti Tl
NaScTiTl crystallizes in the trigonal R3m space group. Na(1) is bonded in a 11-coordinate geometry to four equivalent Sc(1), four equivalent Ti(1), and three equivalent Tl(1) atoms. There are three shorter (2.91 Å) and one longer (3.74 Å) Na(1)-Sc(1) bond length. There is one shorter (2.84 Å) and three longer (3.15 Å) Na(1)-Ti(1) bond lengths. All Na(1)-Tl(1) bond lengths are 3.30 Å. Sc(1) is bonded in a 11-coordinate geometry to four equivalent Na(1), three equivalent Ti(1), and four equivalent Tl(1) atoms. All Sc(1)-Ti(1) bond lengths are 3.30 Å. There is one shorter (2.84 Å) and three longer (3.15 Å) Sc(1)-Tl(1) bond lengths. Ti(1) is bonded in a 11-coordinate geometry to four equivalent Na(1), three equivalent Sc(1), and four equivalent Tl(1) atoms. There is one shorter (2.84 Å) and three longer (3.15 Å) Ti(1)-Tl(1) bond lengths. Tl(1) is bonded in a 11-coordinate geometry to three equivalent Na(1), four equivalent Sc(1), and four equivalent Ti(1) atoms.