data_TaSi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.29
_cell_length_b   8.29
_cell_length_c   8.29
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaSi2
_chemical_formula_sum   'Ta8 Si16'
_cell_volume   403.09
_cell_formula_units_Z   8
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  Ta16  1  0.65  0.65  0.07  1.0
  Ta  Ta17  1  0.07  0.07  0.07  1.0
  Ta  Ta18  1  0.65  0.07  0.65  1.0
  Ta  Ta19  1  0.07  0.65  0.65  1.0
  Ta  Ta20  1  0.01  0.01  0.58  1.0
  Ta  Ta21  1  0.58  0.58  0.58  1.0
  Ta  Ta22  1  0.01  0.58  0.01  1.0
  Ta  Ta23  1  0.58  0.01  0.01  1.0
  Si  Si0  1  0.47  0.4  0.4  1.0
  Si  Si1  1  0.4  0.47  0.4  1.0
  Si  Si2  1  0.47  0.47  0.47  1.0
  Si  Si3  1  0.4  0.4  0.47  1.0
  Si  Si4  1  0.79  0.79  0.41  1.0
  Si  Si5  1  0.18  0.79  0.79  1.0
  Si  Si6  1  0.79  0.18  0.79  1.0
  Si  Si7  1  0.79  0.41  0.79  1.0
  Si  Si8  1  0.41  0.79  0.79  1.0
  Si  Si9  1  0.79  0.79  0.18  1.0
  Si  Si10  1  0.86  0.86  0.25  1.0
  Si  Si11  1  0.48  0.86  0.86  1.0
  Si  Si12  1  0.86  0.48  0.86  1.0
  Si  Si13  1  0.86  0.25  0.86  1.0
  Si  Si14  1  0.25  0.86  0.86  1.0
  Si  Si15  1  0.86  0.86  0.48  1.0

data_TaSi2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   8.29
_cell_length_b   8.29
_cell_length_c   20.31
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TaSi2
_chemical_formula_sum   'Ta24 Si48'
_cell_volume   1209.26
_cell_formula_units_Z   24
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  9  0.05  0.53  0.87  1.0
  Ta  Ta1  9  0.19  0.38  0.8  1.0
  Ta  Ta2  3  0.0  0.0  0.42  1.0
  Ta  Ta3  3  0.0  0.0  0.93  1.0
  Si  Si4  9  0.02  0.05  0.58  1.0
  Si  Si5  9  0.08  0.54  0.74  1.0
  Si  Si6  9  0.08  0.54  0.67  1.0
  Si  Si7  9  0.2  0.8  0.93  1.0
  Si  Si8  9  0.2  0.8  0.0  1.0
  Si  Si9  3  0.0  0.0  0.53  1.0

Ta Ta Ta Ta Ta Ta Ta Ta Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si
Ta Ta Ta Ta Ta Ta Ta Ta Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si 0 10 o o o 0 9 o o o 0 8 o o o 0 19 o o - 0 20 o o - 0 6 + o o 0 7 o + o 0 17 o o o 1 18 - - o 1 23 - - o 1 21 - o - 1 20 - o - 1 22 o - - 1 19 o - - 2 7 o o + 2 19 o - o 2 11 o o o 2 10 o o o 2 8 o o o 2 23 o - o 2 4 + o o 2 14 o o o 3 6 o o + 3 20 - o o 3 23 - o o 3 11 o o o 3 10 o o o 3 9 o o o 3 4 o + o 3 13 o o o 4 23 - - o 4 14 - o o 4 13 o - o 5 10 o o o 5 16 o o o 5 13 o o o 5 15 o o o 5 14 o o o 5 17 o o o 5 12 o o o 6 20 - o - 6 17 - o o 6 13 o o - 7 19 o - - 7 17 o - o 7 14 o o - 8 11 o o o 8 9 o o o 8 10 o o o 9 11 o o o 9 10 o o o 10 11 o o o 12 18 o o o 12 23 o o o 13 22 o o o 14 21 o o o 15 21 o o o 15 20 o o o 16 22 o o o 16 19 o o o 17 18 o o o 
TaSi2 crystallizes in the trigonal R3m space group. There are four inequivalent Ta sites. In the first Ta site, Ta(1) is bonded in a 2-coordinate geometry to one Si(2) and two equivalent Si(6) atoms. The Ta(1)-Si(2) bond length is 2.76 Å. Both Ta(1)-Si(6) bond lengths are 2.28 Å. In the second Ta site, Ta(2) is bonded in a 6-coordinate geometry to three equivalent Si(5) and three equivalent Si(6) atoms. All Ta(2)-Si(5) bond lengths are 2.50 Å. All Ta(2)-Si(6) bond lengths are 2.94 Å. In the third Ta site, Ta(3) is bonded in a 2-coordinate geometry to two equivalent Si(4) atoms. Both Ta(3)-Si(4) bond lengths are 2.28 Å. In the fourth Ta site, Ta(4) is bonded in a 7-coordinate geometry to one Si(2), three equivalent Si(3), and three equivalent Si(4) atoms. The Ta(4)-Si(2) bond length is 2.38 Å. All Ta(4)-Si(3) bond lengths are 2.50 Å. All Ta(4)-Si(4) bond lengths are 2.94 Å. There are six inequivalent Si sites. In the first Si site, Si(5) is bonded in a 3-coordinate geometry to one Ta(2), one Si(3), and one Si(4) atom. The Si(5)-Si(3) bond length is 1.09 Å. The Si(5)-Si(4) bond length is 1.39 Å. In the second Si site, Si(6) is bonded in a 3-coordinate geometry to one Ta(2), two equivalent Ta(1), and one Si(3) atom. The Si(6)-Si(3) bond length is 1.39 Å. In the third Si site, Si(1) is bonded in a 3-coordinate geometry to one Si(2) and two equivalent Si(1) atoms. The Si(1)-Si(2) bond length is 0.98 Å. Both Si(1)-Si(1) bond lengths are 0.57 Å. In the fourth Si site, Si(2) is bonded in a 7-coordinate geometry to one Ta(4), three equivalent Ta(1), and three equivalent Si(1) atoms. In the fifth Si site, Si(3) is bonded in a 3-coordinate geometry to one Ta(4), one Si(5), and one Si(6) atom. In the sixth Si site, Si(4) is bonded in a 3-coordinate geometry to one Ta(4), two equivalent Ta(3), and one Si(5) atom.