data_Zr2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.01
_cell_length_b   7.01
_cell_length_c   5.55
_cell_angle_alpha   112.61
_cell_angle_beta   112.61
_cell_angle_gamma   29.7
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2As
_chemical_formula_sum   'Zr4 As2'
_cell_volume   123.95
_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  0.86  0.0  0.77  1.0
  Zr  Zr3  1  0.39  0.0  0.6  1.0
  Zr  Zr4  1  0.48  0.0  0.32  1.0
  Zr  Zr5  1  0.95  0.0  0.5  1.0
  As  As0  1  0.37  0.0  0.63  1.0
  As  As1  1  0.97  0.0  0.47  1.0

data_Zr2As
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.59
_cell_length_b   5.55
_cell_length_c   7.01
_cell_angle_alpha   112.61
_cell_angle_beta   104.85
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Zr2As
_chemical_formula_sum   'Zr4 As2'
_cell_volume   123.95
_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  0.0  0.28  0.31  1.0
  Zr  Zr1  2  0.0  0.45  0.78  1.0
  As  As2  2  0.0  0.42  0.8  1.0

Zr Zr Zr Zr As As
Zr Zr Zr Zr As As 0 5 o o o 0 3 o o o 1 4 o o o 1 2 o o o 2 4 o o o 3 5 o o o 
Zr2As crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two Zr2As clusters. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 1-coordinate geometry to one Zr(2) atom. The Zr(1)-Zr(2) bond length is 1.87 Å. In the second Zr site, Zr(2) is bonded in a single-bond geometry to one Zr(1) and one As(1) atom. The Zr(2)-As(1) bond length is 0.26 Å. As(1) is bonded in a single-bond geometry to one Zr(2) atom.