data_YTa2Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.7
_cell_length_b   4.7
_cell_length_c   4.7
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YTa2Si
_chemical_formula_sum   'Y1 Ta2 Si1'
_cell_volume   73.4
_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
  Y  Y3  1  0.32  0.32  0.32  1.0
  Ta  Ta1  1  0.98  0.98  0.98  1.0
  Ta  Ta2  1  0.66  0.66  0.66  1.0
  Si  Si0  1  0.0  0.0  0.0  1.0

data_YTa2Si
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.7
_cell_length_b   4.7
_cell_length_c   11.51
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   YTa2Si
_chemical_formula_sum   'Y3 Ta6 Si3'
_cell_volume   220.21
_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
  Y  Y0  3  0.0  0.0  0.68  1.0
  Ta  Ta1  3  0.0  0.0  0.02  1.0
  Ta  Ta2  3  0.0  0.0  0.34  1.0
  Si  Si3  3  0.0  0.0  0.0  1.0

Y Ta Ta Si
YTa2Si crystallizes in the trigonal R3m space group. Y(1) is bonded in a 11-coordinate geometry to three equivalent Ta(1), four equivalent Ta(2), and four equivalent Si(1) atoms. All Y(1)-Ta(1) bond lengths are 2.71 Å. There are three shorter (2.71 Å) and one longer (3.90 Å) Y(1)-Ta(2) bond length. There are three shorter (2.72 Å) and one longer (3.72 Å) Y(1)-Si(1) bond length. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded in a single-bond geometry to three equivalent Y(1), four equivalent Ta(2), and one Si(1) atom. There are three shorter (2.72 Å) and one longer (3.72 Å) Ta(1)-Ta(2) bond length. The Ta(1)-Si(1) bond length is 0.17 Å. In the second Ta site, Ta(2) is bonded in a 11-coordinate geometry to four equivalent Y(1), four equivalent Ta(1), and three equivalent Si(1) atoms. All Ta(2)-Si(1) bond lengths are 2.71 Å. Si(1) is bonded in a single-bond geometry to four equivalent Y(1), one Ta(1), and three equivalent Ta(2) atoms.