data_TiZnSiGe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.53
_cell_length_b   4.53
_cell_length_c   4.53
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiZnSiGe
_chemical_formula_sum   'Ti1 Zn1 Si1 Ge1'
_cell_volume   65.68
_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
  Ti  Ti2  1  0.8  0.8  0.8  1.0
  Zn  Zn3  1  0.2  0.2  0.2  1.0
  Si  Si1  1  0.0  0.0  0.0  1.0
  Ge  Ge0  1  0.6  0.6  0.6  1.0

data_TiZnSiGe
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.53
_cell_length_b   4.53
_cell_length_c   11.09
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TiZnSiGe
_chemical_formula_sum   'Ti3 Zn3 Si3 Ge3'
_cell_volume   197.03
_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
  Ti  Ti0  3  0.0  0.0  0.2  1.0
  Zn  Zn1  3  0.0  0.0  0.8  1.0
  Si  Si2  3  0.0  0.0  -0.0  1.0
  Ge  Ge3  3  0.0  0.0  0.4  1.0

Ti Zn Si Ge
Ti Zn Si Ge 0 3 o o o 0 3 o + o 0 3 + o o 0 3 o o + 0 1 o + + 0 1 + o + 0 1 + + o 0 2 + + + 1 2 o o o 1 2 o o + 1 2 + o o 1 2 o + o 1 3 - o o 1 3 o - o 1 3 o o - 2 3 - - o 2 3 - o - 2 3 o - - 
TiZnGeSi crystallizes in the trigonal R3m space group. Ti(1) is bonded in a distorted linear geometry to three equivalent Zn(1), four equivalent Ge(1), and one Si(1) atom. All Ti(1)-Zn(1) bond lengths are 2.71 Å. There is one shorter (2.24 Å) and three longer (2.99 Å) Ti(1)-Ge(1) bond lengths. The Ti(1)-Si(1) bond length is 2.18 Å. Zn(1) is bonded in a 10-coordinate geometry to three equivalent Ti(1), three equivalent Ge(1), and four equivalent Si(1) atoms. All Zn(1)-Ge(1) bond lengths are 2.71 Å. There is one shorter (2.24 Å) and three longer (2.99 Å) Zn(1)-Si(1) bond lengths. Ge(1) is bonded in a 10-coordinate geometry to four equivalent Ti(1), three equivalent Zn(1), and three equivalent Si(1) atoms. All Ge(1)-Si(1) bond lengths are 2.71 Å. Si(1) is bonded in a distorted linear geometry to one Ti(1), four equivalent Zn(1), and three equivalent Ge(1) atoms.