data_Zr2ReAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.96
_cell_length_b   4.96
_cell_length_c   4.96
_cell_angle_alpha   128.65
_cell_angle_beta   127.04
_cell_angle_gamma   76.88
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2ReAs
_chemical_formula_sum   'Zr2 Re1 As1'
_cell_volume   73.7
_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  Zr2  1  0.0  0.21  0.9  1.0
  Zr  Zr3  1  0.15  0.0  0.98  1.0
  Re  Re1  1  0.0  0.0  0.88  1.0
  As  As0  1  0.0  0.0  0.0  1.0

data_Zr2ReAs
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.29
_cell_length_b   4.42
_cell_length_c   4.96
_cell_angle_alpha   116.48
_cell_angle_beta   115.67
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2ReAs
_chemical_formula_sum   'Zr2 Re1 As1'
_cell_volume   73.7
_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  Zr0  1  0.0  0.98  0.83  1.0
  Zr  Zr1  1  0.79  0.69  0.69  1.0
  Re  Re2  1  0.0  0.88  0.88  1.0
  As  As3  1  0.0  0.0  0.0  1.0

Zr Zr Re As
Zr Zr Re As 0 2 o o o 1 2 o o o 2 3 o o + 
Zr2ReAs is Copper structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one Zr2ReAs cluster. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a single-bond geometry to one Re(1) atom. The Zr(1)-Re(1) bond length is 0.98 Å. In the second Zr site, Zr(2) is bonded in a distorted single-bond geometry to one Re(1) and one As(1) atom. The Zr(2)-Re(1) bond length is 0.59 Å. The Zr(2)-As(1) bond length is 0.79 Å. Re(1) is bonded in a 3-coordinate geometry to one Zr(1), one Zr(2), and one As(1) atom. The Re(1)-As(1) bond length is 0.58 Å. As(1) is bonded in a 2-coordinate geometry to one Zr(2) and one Re(1) atom.