data_YTiRe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.32
_cell_length_b   5.32
_cell_length_c   5.32
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YTiRe4
_chemical_formula_sum   'Y1 Ti1 Re4'
_cell_volume   106.3
_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  Y5  1  0.88  0.88  0.88  1.0
  Ti  Ti4  1  0.0  0.0  0.0  1.0
  Re  Re0  1  0.82  0.82  0.7  1.0
  Re  Re1  1  0.82  0.7  0.82  1.0
  Re  Re2  1  0.7  0.82  0.82  1.0
  Re  Re3  1  0.7  0.7  0.7  1.0

data_YTiRe4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.32
_cell_length_b   5.32
_cell_length_c   13.02
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   YTiRe4
_chemical_formula_sum   'Y3 Ti3 Re12'
_cell_volume   318.9
_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  0.12  1.0
  Ti  Ti1  3  0.0  0.0  1.0  1.0
  Re  Re2  9  0.08  0.04  0.22  1.0
  Re  Re3  3  0.0  0.0  0.3  1.0

Y Ti Re Re Re Re
YTiRe4 crystallizes in the trigonal R3m space group. Y(1) is bonded in a 4-coordinate geometry to one Ti(1) and three equivalent Re(1) atoms. The Y(1)-Ti(1) bond length is 1.56 Å. All Y(1)-Re(1) bond lengths are 1.36 Å. 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 3.09 Å. There are two inequivalent Re sites. In the first Re site, Re(2) is bonded in a 3-coordinate geometry to three equivalent Re(1) atoms. All Re(2)-Re(1) bond lengths are 1.05 Å. In the second Re site, Re(1) is bonded in a 5-coordinate geometry to one Y(1), one Ti(1), one Re(2), and two equivalent Re(1) atoms. Both Re(1)-Re(1) bond lengths are 0.60 Å.