data_Zr2AlP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.48
_cell_length_b   7.48
_cell_length_c   7.48
_cell_angle_alpha   27.95
_cell_angle_beta   27.95
_cell_angle_gamma   27.95
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2AlP
_chemical_formula_sum   'Zr2 Al1 P1'
_cell_volume   81.06
_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  0.0  0.43  1.0
  Zr  Zr3  1  0.0  0.0  0.11  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0
  P  P1  1  0.0  0.0  0.77  1.0

data_Zr2AlP
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.25
_cell_length_b   3.61
_cell_length_c   7.48
_cell_angle_alpha   90.0
_cell_angle_beta   106.19
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Zr2AlP
_chemical_formula_sum   'Zr4 Al2 P2'
_cell_volume   162.12
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  0.0  0.57  1.0
  Zr  Zr1  2  0.0  0.0  0.89  1.0
  Al  Al2  2  0.0  0.0  0.0  1.0
  P  P3  2  0.0  0.0  0.23  1.0

Zr Zr Al P
Zr2AlP crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two Zr2AlP clusters. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a distorted single-bond geometry to one P(1) atom. The Zr(1)-P(1) bond length is 2.52 Å. In the second Zr site, Zr(2) is bonded in a single-bond geometry to one Al(1) atom. The Zr(2)-Al(1) bond length is 0.79 Å. Al(1) is bonded in a linear geometry to one Zr(2) and one P(1) atom. The Al(1)-P(1) bond length is 1.74 Å. P(1) is bonded in a linear geometry to one Zr(1) and one Al(1) atom.