data_ScTiTe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.25
_cell_length_b   6.25
_cell_length_c   6.25
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTiTe4
_chemical_formula_sum   'Sc1 Ti1 Te4'
_cell_volume   172.74
_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  Ti5  1  0.63  0.63  0.63  1.0
  Te  Te1  1  0.53  0.53  0.32  1.0
  Te  Te2  1  0.53  0.32  0.53  1.0
  Te  Te3  1  0.32  0.53  0.53  1.0
  Te  Te4  1  0.32  0.32  0.32  1.0

data_ScTiTe4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.25
_cell_length_b   6.25
_cell_length_c   15.31
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   ScTiTe4
_chemical_formula_sum   'Sc3 Ti3 Te12'
_cell_volume   518.22
_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
  Sc  Sc0  3  0.0  0.0  0.0  1.0
  Ti  Ti1  3  0.0  0.0  0.37  1.0
  Te  Te2  9  0.14  0.07  0.54  1.0
  Te  Te3  3  0.0  0.0  0.68  1.0

Sc Ti Te Te Te Te
Sc Ti Te Te Te Te 0 2 - - o 0 2 - o o 0 2 o - o 0 1 - - o 0 1 - o - 0 1 o - - 0 3 - o - 0 3 - o o 0 3 o o - 0 5 - o o 0 5 o - o 0 5 o o - 0 4 o - - 0 4 o - o 0 4 o o - 1 4 o o o 1 3 o o o 1 2 o o o 2 3 o o o 2 4 o o o 2 5 o o o 3 4 o o o 3 5 o o o 4 5 o o o 
ScTiTe4 crystallizes in the trigonal R3m space group. Sc(1) is bonded in a 12-coordinate geometry to three equivalent Ti(1), three equivalent Te(2), and six equivalent Te(1) atoms. All Sc(1)-Ti(1) bond lengths are 3.65 Å. All Sc(1)-Te(2) bond lengths are 3.62 Å. All Sc(1)-Te(1) bond lengths are 3.79 Å. Ti(1) is bonded in a 12-coordinate geometry to three equivalent Sc(1), three equivalent Te(2), and six equivalent Te(1) atoms. All Ti(1)-Te(2) bond lengths are 3.62 Å. There are three shorter (2.79 Å) and three longer (3.74 Å) Ti(1)-Te(1) bond lengths. There are two inequivalent Te sites. In the first Te site, Te(2) is bonded in a distorted q6 geometry to three equivalent Sc(1), three equivalent Ti(1), and three equivalent Te(1) atoms. All Te(2)-Te(1) bond lengths are 2.27 Å. In the second Te site, Te(1) is bonded in a 2-coordinate geometry to two equivalent Sc(1), two equivalent Ti(1), one Te(2), and two equivalent Te(1) atoms. Both Te(1)-Te(1) bond lengths are 1.31 Å.