data_Zr2PRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.27
_cell_length_b   3.36
_cell_length_c   6.52
_cell_angle_alpha   90.0
_cell_angle_beta   98.15
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2PRu
_chemical_formula_sum   'Zr2 P1 Ru1'
_cell_volume   70.94
_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  0.08  0.68  0.88  1.0
  Zr  Zr3  1  0.27  0.68  0.58  1.0
  P  P0  1  0.0  0.0  0.0  1.0
  Ru  Ru1  1  0.54  0.0  0.23  1.0

data_Zr2PRu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.27
_cell_length_b   3.36
_cell_length_c   6.52
_cell_angle_alpha   90.0
_cell_angle_beta   98.15
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2PRu
_chemical_formula_sum   'Zr2 P1 Ru1'
_cell_volume   70.94
_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  0.08  0.68  0.88  1.0
  Zr  Zr1  1  0.27  0.68  0.58  1.0
  P  P2  1  0.0  0.0  0.0  1.0
  Ru  Ru3  1  0.54  0.0  0.23  1.0

Zr Zr P Ru
Zr Zr P Ru 0 2 o + + 0 1 o o o 2 3 o o o 2 3 - o o 
Zr2RuP crystallizes in the triclinic P1 space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a distorted single-bond geometry to one Zr(2) and one P(1) atom. The Zr(1)-Zr(2) bond length is 2.12 Å. The Zr(1)-P(1) bond length is 1.39 Å. In the second Zr site, Zr(2) is bonded in a 4-coordinate geometry to one Zr(1) and three equivalent Ru(1) atoms. There are a spread of Zr(2)-Ru(1) bond distances ranging from 2.79-3.43 Å. Ru(1) is bonded in a 5-coordinate geometry to three equivalent Zr(2) and two equivalent P(1) atoms. There is one shorter (2.14 Å) and one longer (2.27 Å) Ru(1)-P(1) bond length. P(1) is bonded in a distorted single-bond geometry to one Zr(1) and two equivalent Ru(1) atoms.