data_TaSi4Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.08
_cell_length_b   5.08
_cell_length_c   5.08
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaSi4Cl
_chemical_formula_sum   'Ta1 Si4 Cl1'
_cell_volume   92.66
_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
  Ta  Ta5  1  0.39  0.39  0.39  1.0
  Si  Si1  1  0.51  0.51  0.67  1.0
  Si  Si2  1  0.51  0.67  0.51  1.0
  Si  Si3  1  0.67  0.51  0.51  1.0
  Si  Si4  1  0.67  0.67  0.67  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_TaSi4Cl
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.08
_cell_length_b   5.08
_cell_length_c   12.44
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TaSi4Cl
_chemical_formula_sum   'Ta3 Si12 Cl3'
_cell_volume   277.99
_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
  Ta  Ta0  3  0.0  0.0  0.61  1.0
  Si  Si1  9  0.05  0.11  0.44  1.0
  Si  Si2  3  0.0  0.0  0.33  1.0
  Cl  Cl3  3  0.0  0.0  -0.0  1.0

Ta Si Si Si Si Cl
Ta Si Si Si Si Cl 0 3 o o o 0 2 o o o 0 1 o o o 0 5 + o o 0 5 o + o 0 5 o o + 1 3 o o o 1 2 o o o 1 4 o o o 1 5 + o + 1 5 o + + 2 3 o o o 2 4 o o o 2 5 + + o 2 5 o + + 3 4 o o o 3 5 + + o 3 5 + o + 4 5 + + o 4 5 + o + 4 5 o + + 
TaSi4Cl crystallizes in the trigonal R3m space group. Ta(1) is bonded in a 12-coordinate geometry to three equivalent Si(2), six equivalent Si(1), and three equivalent Cl(1) atoms. All Ta(1)-Si(2) bond lengths are 2.99 Å. There are three shorter (2.25 Å) and three longer (3.13 Å) Ta(1)-Si(1) bond lengths. All Ta(1)-Cl(1) bond lengths are 3.01 Å. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded in a 2-coordinate geometry to two equivalent Ta(1), one Si(2), and two equivalent Si(1) atoms. The Si(1)-Si(2) bond length is 1.43 Å. Both Si(1)-Si(1) bond lengths are 0.83 Å. In the second Si site, Si(2) is bonded in a 6-coordinate geometry to three equivalent Ta(1) and three equivalent Si(1) atoms. Cl(1) is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ta(1) atoms.