data_NbRe2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.34
_cell_length_b   5.34
_cell_length_c   5.34
_cell_angle_alpha   146.99
_cell_angle_beta   130.37
_cell_angle_gamma   60.9
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbRe2As
_chemical_formula_sum   'Nb1 Re2 As1'
_cell_volume   62.57
_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
  Nb  Nb1  1  0.0  0.0  0.6  1.0
  Re  Re2  1  0.0  0.24  0.53  1.0
  Re  Re3  1  0.52  0.0  0.07  1.0
  As  As0  1  0.0  0.0  0.0  1.0

data_NbRe2As
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.03
_cell_length_b   4.48
_cell_length_c   5.34
_cell_angle_alpha   114.81
_cell_angle_beta   106.5
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbRe2As
_chemical_formula_sum   'Nb1 Re2 As1'
_cell_volume   62.57
_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
  Nb  Nb0  1  0.4  0.4  0.4  1.0
  Re  Re1  1  0.45  0.93  0.45  1.0
  Re  Re2  1  0.47  0.71  0.71  1.0
  As  As3  1  0.0  0.0  0.0  1.0

Nb Re Re As
NbRe2As crystallizes in the triclinic P1 space group. Nb(1) is bonded in a 4-coordinate geometry to one Re(1), two equivalent Re(2), and one As(1) atom. The Nb(1)-Re(1) bond length is 1.60 Å. There is one shorter (2.21 Å) and one longer (2.30 Å) Nb(1)-Re(2) bond length. The Nb(1)-As(1) bond length is 2.12 Å. There are two inequivalent Re sites. In the first Re site, Re(1) is bonded in a 4-coordinate geometry to one Nb(1), one Re(2), and two equivalent As(1) atoms. The Re(1)-Re(2) bond length is 2.01 Å. There is one shorter (1.91 Å) and one longer (2.39 Å) Re(1)-As(1) bond length. In the second Re site, Re(2) is bonded in a 4-coordinate geometry to two equivalent Nb(1), one Re(1), and one As(1) atom. The Re(2)-As(1) bond length is 2.54 Å. As(1) is bonded in a 4-coordinate geometry to one Nb(1), one Re(2), and two equivalent Re(1) atoms.