data_ZrRe2Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.48
_cell_length_b   4.48
_cell_length_c   4.48
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrRe2Si
_chemical_formula_sum   'Zr1 Re2 Si1'
_cell_volume   63.76
_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  Zr3  1  0.59  0.59  0.59  1.0
  Re  Re0  1  0.17  0.17  0.17  1.0
  Re  Re1  1  0.76  0.76  0.76  1.0
  Si  Si2  1  0.0  0.0  0.0  1.0

data_ZrRe2Si
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.48
_cell_length_b   4.48
_cell_length_c   10.98
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   ZrRe2Si
_chemical_formula_sum   'Zr3 Re6 Si3'
_cell_volume   191.28
_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  0.41  1.0
  Si  Si1  3  0.0  0.0  0.0  1.0
  Re  Re2  3  0.0  0.0  0.24  1.0
  Re  Re3  3  0.0  0.0  0.83  1.0

Zr Re Re Si
ZrRe2Si crystallizes in the trigonal R3m space group. Zr(1) is bonded in a distorted single-bond geometry to one Re(2), three equivalent Re(1), and three equivalent Si(1) atoms. The Zr(1)-Re(2) bond length is 1.88 Å. All Zr(1)-Re(1) bond lengths are 2.74 Å. All Zr(1)-Si(1) bond lengths are 2.74 Å. There are two inequivalent Re sites. In the first Re site, Re(1) is bonded to three equivalent Zr(1) and one Si(1) atom to form distorted corner-sharing ReZr3Si tetrahedra. The Re(1)-Si(1) bond length is 1.88 Å. In the second Re site, Re(2) is bonded in a single-bond geometry to one Zr(1) atom. Si(1) is bonded in a 4-coordinate geometry to three equivalent Zr(1) and one Re(1) atom.