data_ZrRe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.9
_cell_length_b   2.9
_cell_length_c   10.08
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrRe
_chemical_formula_sum   'Zr2 Re2'
_cell_volume   73.61
_cell_formula_units_Z   2
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  Zr2  1  0.45  0.84  0.64  1.0
  Zr  Zr3  1  0.0  0.68  0.44  1.0
  Re  Re0  1  0.45  0.84  0.03  1.0
  Re  Re1  1  0.0  0.68  0.05  1.0

data_ZrRe
_symmetry_space_group_name_H-M   P-1
_cell_length_a   2.9
_cell_length_b   2.9
_cell_length_c   10.08
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   ZrRe
_chemical_formula_sum   'Zr2 Re2'
_cell_volume   73.61
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  Zr0  2  0.23  0.58  0.6  1.0
  Re  Re1  2  0.23  0.58  0.99  1.0

Zr Zr Re Re
Zr Zr Re Re 0 1 o o o 0 1 + o o 0 1 + + o 0 0 + + o 0 0 o + o 0 0 + o o 1 1 + + o 1 1 o + o 1 1 + o o 2 3 o o o 
Zr(Re) crystallizes in the triclinic P-1 space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 10-coordinate geometry to nine Zr(1,1) and one Re(1) atom. There are a spread of Zr(1)-Zr(1,1) bond distances ranging from 2.32-2.94 Å. The Zr(1)-Re(1) bond length is 3.90 Å. In the second Zr site, Zr(1) is bonded in a 10-coordinate geometry to nine Zr(1,1) and one Re(1) atom. All Zr(1)-Zr(1) bond lengths are 2.90 Å. The Zr(1)-Re(1) bond length is 3.90 Å. Re(1) is bonded in a 3-coordinate geometry to one Zr(1) and three equivalent Re(1) atoms. There are a spread of Re(1)-Re(1) bond distances ranging from 1.18-2.16 Å.