data_YTi2Re
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.68
_cell_length_b   4.68
_cell_length_c   4.68
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YTi2Re
_chemical_formula_sum   'Y1 Ti2 Re1'
_cell_volume   72.47
_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  0.0  0.0  0.0  1.0
  Ti  Ti1  1  0.96  0.96  0.96  1.0
  Ti  Ti2  1  0.65  0.65  0.65  1.0
  Re  Re0  1  0.31  0.31  0.31  1.0

data_YTi2Re
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.68
_cell_length_b   4.68
_cell_length_c   11.46
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   YTi2Re
_chemical_formula_sum   'Y3 Ti6 Re3'
_cell_volume   217.41
_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  0.0  1.0
  Ti  Ti1  3  0.0  0.0  0.04  1.0
  Ti  Ti2  3  0.0  0.0  0.35  1.0
  Re  Re3  3  0.0  0.0  0.69  1.0

Y Ti Ti Re
YTi2Re crystallizes in the trigonal R3m space group. Y(1) is bonded in a single-bond geometry to one Ti(1), three equivalent Ti(2), and four equivalent Re(1) atoms. The Y(1)-Ti(1) bond length is 0.42 Å. All Y(1)-Ti(2) bond lengths are 2.71 Å. There are three shorter (2.72 Å) and one longer (3.54 Å) Y(1)-Re(1) bond length. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a single-bond geometry to one Y(1) and three equivalent Re(1) atoms. All Ti(1)-Re(1) bond lengths are 2.71 Å. In the second Ti site, Ti(2) is bonded in a 6-coordinate geometry to three equivalent Y(1) and three equivalent Re(1) atoms. All Ti(2)-Re(1) bond lengths are 2.71 Å. Re(1) is bonded in a 10-coordinate geometry to four equivalent Y(1), three equivalent Ti(1), and three equivalent Ti(2) atoms.