data_YZrRe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.38
_cell_length_b   5.38
_cell_length_c   5.38
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YZrRe4
_chemical_formula_sum   'Y1 Zr1 Re4'
_cell_volume   109.86
_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  Y4  1  0.0  0.0  0.0  1.0
  Zr  Zr5  1  0.9  0.9  0.9  1.0
  Re  Re0  1  0.85  0.85  0.75  1.0
  Re  Re1  1  0.85  0.75  0.85  1.0
  Re  Re2  1  0.75  0.85  0.85  1.0
  Re  Re3  1  0.75  0.75  0.75  1.0

data_YZrRe4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.38
_cell_length_b   5.38
_cell_length_c   13.17
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   YZrRe4
_chemical_formula_sum   'Y3 Zr3 Re12'
_cell_volume   329.59
_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
  Zr  Zr1  3  0.0  0.0  0.1  1.0
  Re  Re2  9  0.07  0.03  0.18  1.0
  Re  Re3  3  0.0  0.0  0.25  1.0

Y Zr Re Re Re Re
YZrRe4 crystallizes in the trigonal R3m space group. Y(1) is bonded in a distorted single-bond geometry to one Zr(1) and three equivalent Re(2) atoms. The Y(1)-Zr(1) bond length is 1.31 Å. All Y(1)-Re(2) bond lengths are 3.29 Å. Zr(1) is bonded in a distorted rectangular see-saw-like geometry to one Y(1) and three equivalent Re(1) atoms. All Zr(1)-Re(1) bond lengths are 1.13 Å. There are two inequivalent Re sites. In the first Re site, Re(2) is bonded in a 6-coordinate geometry to three equivalent Y(1) and three equivalent Re(1) atoms. All Re(2)-Re(1) bond lengths are 0.96 Å. In the second Re site, Re(1) is bonded in a 2-coordinate geometry to one Zr(1), one Re(2), and two equivalent Re(1) atoms. Both Re(1)-Re(1) bond lengths are 0.55 Å.