data_YTlFeRe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.77
_cell_length_b   4.77
_cell_length_c   4.77
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YTlFeRe
_chemical_formula_sum   'Y1 Tl1 Fe1 Re1'
_cell_volume   76.56
_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  0.69  0.69  0.69  1.0
  Tl  Tl2  1  0.06  0.06  0.06  1.0
  Fe  Fe0  1  0.0  0.0  0.0  1.0
  Re  Re1  1  0.37  0.37  0.37  1.0

data_YTlFeRe
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.77
_cell_length_b   4.77
_cell_length_c   11.67
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   YTlFeRe
_chemical_formula_sum   'Y3 Tl3 Fe3 Re3'
_cell_volume   229.68
_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  0.31  1.0
  Tl  Tl1  3  0.0  0.0  0.94  1.0
  Fe  Fe2  3  0.0  0.0  0.0  1.0
  Re  Re3  3  0.0  0.0  0.63  1.0

Y Tl Fe Re
Y Tl Fe Re 0 3 o o + 0 3 o + o 0 3 + o o 0 2 o + + 0 2 + o + 0 2 + + o 0 1 o + + 0 1 + o + 0 1 + + o 1 2 o o o 1 3 o o - 1 3 o - o 1 3 - o o 2 3 o o - 2 3 o - o 2 3 - o o 
YReFeTl crystallizes in the trigonal R3m space group. Y(1) is bonded in a 11-coordinate geometry to four equivalent Re(1), four equivalent Fe(1), and three equivalent Tl(1) atoms. There are three shorter (2.76 Å) and one longer (3.68 Å) Y(1)-Re(1) bond length. There are three shorter (2.76 Å) and one longer (3.68 Å) Y(1)-Fe(1) bond length. All Y(1)-Tl(1) bond lengths are 2.79 Å. Re(1) is bonded in a 3-coordinate geometry to four equivalent Y(1) atoms. Fe(1) is bonded in a single-bond geometry to four equivalent Y(1) and one Tl(1) atom. The Fe(1)-Tl(1) bond length is 0.65 Å. Tl(1) is bonded in a single-bond geometry to three equivalent Y(1) and one Fe(1) atom.