data_Zr5P3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.82
_cell_length_b   7.82
_cell_length_c   5.52
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr5P3
_chemical_formula_sum   'Zr10 P6'
_cell_volume   292.44
_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  Zr6  1  0.91  0.26  0.76  1.0
  Zr  Zr7  1  0.0  0.52  0.0  1.0
  Zr  Zr8  1  0.0  0.52  0.76  1.0
  Zr  Zr9  1  0.91  0.26  0.0  1.0
  Zr  Zr10  1  0.1  0.02  0.14  1.0
  Zr  Zr11  1  0.99  0.75  0.38  1.0
  Zr  Zr12  1  0.01  0.75  0.14  1.0
  Zr  Zr13  1  0.8  0.0  0.14  1.0
  Zr  Zr14  1  0.03  0.0  0.38  1.0
  Zr  Zr15  1  0.9  0.02  0.38  1.0
  P  P0  1  0.5  0.6  0.14  1.0
  P  P1  1  0.59  0.18  0.38  1.0
  P  P2  1  0.41  0.18  0.14  1.0
  P  P3  1  0.0  0.0  0.14  1.0
  P  P4  1  0.82  0.0  0.38  1.0
  P  P5  1  0.5  0.6  0.38  1.0

data_Zr5P3
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.52
_cell_length_b   7.82
_cell_length_c   7.82
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr5P3
_chemical_formula_sum   'Zr10 P6'
_cell_volume   292.44
_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  Zr0  1  -0.0  0.91  0.26  1.0
  Zr  Zr1  1  -0.0  0.0  0.52  1.0
  Zr  Zr2  1  0.14  0.01  0.75  1.0
  Zr  Zr3  1  0.14  0.1  0.02  1.0
  Zr  Zr4  1  0.14  0.8  0.0  1.0
  Zr  Zr5  1  0.38  0.03  0.0  1.0
  Zr  Zr6  1  0.38  0.9  0.02  1.0
  Zr  Zr7  1  0.38  0.99  0.75  1.0
  Zr  Zr8  1  0.76  0.0  0.52  1.0
  Zr  Zr9  1  0.76  0.91  0.26  1.0
  P  P10  1  0.14  0.0  0.0  1.0
  P  P11  1  0.14  0.41  0.18  1.0
  P  P12  1  0.14  0.5  0.6  1.0
  P  P13  1  0.38  0.5  0.6  1.0
  P  P14  1  0.38  0.59  0.18  1.0
  P  P15  1  0.38  0.82  0.0  1.0

Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr P P P P P P
Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr P P P P P P 0 3 o o + 1 2 o o - 4 13 o o o 4 12 o o o 5 6 + o o 7 13 + o o 7 14 o o o 7 9 o o o 8 9 - o o 9 14 o o o 10 15 o o o 11 12 o o o 
Zr5P3 crystallizes in the triclinic P1 space group. There are ten inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 4-coordinate geometry to one Zr(3), one Zr(4), one P(2), and one P(5) atom. The Zr(1)-Zr(3) bond length is 1.78 Å. The Zr(1)-Zr(4) bond length is 1.33 Å. The Zr(1)-P(2) bond length is 3.09 Å. The Zr(1)-P(5) bond length is 2.74 Å. In the second Zr site, Zr(2) is bonded in a 3-coordinate geometry to one Zr(3), one Zr(4), and one Zr(7) atom. The Zr(2)-Zr(3) bond length is 1.33 Å. The Zr(2)-Zr(4) bond length is 1.78 Å. The Zr(2)-Zr(7) bond length is 1.96 Å. In the third Zr site, Zr(3) is bonded in a 3-coordinate geometry to one Zr(1), one Zr(2), and one Zr(6) atom. The Zr(3)-Zr(6) bond length is 2.83 Å. In the fourth Zr site, Zr(4) is bonded in a 5-coordinate geometry to one Zr(1), one Zr(2), one Zr(8), one P(2), and one P(4) atom. The Zr(4)-Zr(8) bond length is 1.91 Å. The Zr(4)-P(2) bond length is 3.09 Å. The Zr(4)-P(4) bond length is 2.57 Å. In the fifth Zr site, Zr(5) is bonded in a single-bond geometry to one Zr(7), one P(3), and one P(4) atom. The Zr(5)-Zr(7) bond length is 1.84 Å. The Zr(5)-P(3) bond length is 2.10 Å. The Zr(5)-P(4) bond length is 0.70 Å. In the sixth Zr site, Zr(6) is bonded in a 4-coordinate geometry to one Zr(3), one Zr(7), one Zr(9), and one P(6) atom. The Zr(6)-Zr(7) bond length is 1.35 Å. The Zr(6)-Zr(9) bond length is 1.79 Å. The Zr(6)-P(6) bond length is 3.36 Å. In the seventh Zr site, Zr(7) is bonded in a 4-coordinate geometry to one Zr(2), one Zr(5), one Zr(6), and one P(4) atom. The Zr(7)-P(4) bond length is 1.96 Å. In the eighth Zr site, Zr(8) is bonded in a 2-coordinate geometry to one Zr(4), one P(1), one P(2), one P(4), and one P(5) atom. The Zr(8)-P(1) bond length is 2.82 Å. The Zr(8)-P(2) bond length is 2.93 Å. The Zr(8)-P(4) bond length is 1.60 Å. The Zr(8)-P(5) bond length is 1.35 Å. In the ninth Zr site, Zr(9) is bonded in a distorted single-bond geometry to one Zr(6) and one P(4) atom. The Zr(9)-P(4) bond length is 1.35 Å. In the tenth Zr site, Zr(10) is bonded in a single-bond geometry to one P(5) atom. The Zr(10)-P(5) bond length is 0.55 Å. There are six inequivalent P sites. In the first P site, P(1) is bonded in an L-shaped geometry to one Zr(8) and one P(6) atom. The P(1)-P(6) bond length is 1.33 Å. In the second P site, P(2) is bonded in a 5-coordinate geometry to one Zr(1), one Zr(4), one Zr(8), one P(3), and one P(5) atom. The P(2)-P(3) bond length is 1.93 Å. The P(2)-P(5) bond length is 2.77 Å. In the third P site, P(3) is bonded in a distorted single-bond geometry to one Zr(5) and one P(2) atom. In the fourth P site, P(4) is bonded in a 1-coordinate geometry to one Zr(4), one Zr(5), one Zr(7), one Zr(8), and one Zr(9) atom. In the fifth P site, P(5) is bonded in a distorted single-bond geometry to one Zr(1), one Zr(10), one Zr(8), and one P(2) atom. In the sixth P site, P(6) is bonded in a distorted single-bond geometry to one Zr(6) and one P(1) atom.