data_ZrScRe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.3
_cell_length_b   5.3
_cell_length_c   5.3
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrScRe4
_chemical_formula_sum   'Zr1 Sc1 Re4'
_cell_volume   105.36
_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
  Zr  Zr5  1  0.87  0.87  0.87  1.0
  Sc  Sc4  1  0.0  0.0  0.0  1.0
  Re  Re0  1  0.81  0.81  0.69  1.0
  Re  Re1  1  0.81  0.69  0.81  1.0
  Re  Re2  1  0.69  0.81  0.81  1.0
  Re  Re3  1  0.69  0.69  0.69  1.0

data_ZrScRe4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.3
_cell_length_b   5.3
_cell_length_c   12.99
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   ZrScRe4
_chemical_formula_sum   'Zr3 Sc3 Re12'
_cell_volume   316.08
_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
  Zr  Zr0  3  0.0  0.0  0.13  1.0
  Sc  Sc1  3  0.0  0.0  0.0  1.0
  Re  Re2  9  0.08  0.04  0.23  1.0
  Re  Re3  3  0.0  0.0  0.31  1.0

Zr Sc Re Re Re Re
ScZrRe4 crystallizes in the trigonal R3m space group. Sc(1) is bonded in a 7-coordinate geometry to one Zr(1), three equivalent Re(1), and three equivalent Re(2) atoms. The Sc(1)-Zr(1) bond length is 1.63 Å. All Sc(1)-Re(1) bond lengths are 2.99 Å. All Sc(1)-Re(2) bond lengths are 3.07 Å. Zr(1) is bonded in a distorted rectangular see-saw-like geometry to one Sc(1), three equivalent Re(1), and three equivalent Re(2) atoms. All Zr(1)-Re(1) bond lengths are 1.41 Å. All Zr(1)-Re(2) bond lengths are 3.59 Å. There are two inequivalent Re sites. In the first Re site, Re(2) is bonded in a 9-coordinate geometry to three equivalent Sc(1), three equivalent Zr(1), and three equivalent Re(1) atoms. All Re(2)-Re(1) bond lengths are 1.15 Å. In the second Re site, Re(1) is bonded in a 5-coordinate geometry to one Sc(1), one Zr(1), one Re(2), and two equivalent Re(1) atoms. Both Re(1)-Re(1) bond lengths are 0.67 Å.