data_LiZr4P
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.72
_cell_length_b   5.72
_cell_length_c   5.72
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiZr4P
_chemical_formula_sum   'Li1 Zr4 P1'
_cell_volume   132.38
_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
  Li  Li0  1  0.0  0.0  0.0  1.0
  Zr  Zr2  1  0.03  0.03  0.06  1.0
  Zr  Zr3  1  0.03  0.06  0.03  1.0
  Zr  Zr4  1  0.06  0.03  0.03  1.0
  Zr  Zr5  1  0.06  0.06  0.06  1.0
  P  P1  1  0.02  0.02  0.02  1.0

data_LiZr4P
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.72
_cell_length_b   5.72
_cell_length_c   14.01
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LiZr4P
_chemical_formula_sum   'Li3 Zr12 P3'
_cell_volume   397.15
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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
  Li  Li0  3  0.0  0.0  0.0  1.0
  Zr  Zr1  9  0.01  0.03  0.96  1.0
  Zr  Zr2  3  0.0  0.0  0.94  1.0
  P  P3  3  0.0  0.0  0.98  1.0

Li Zr Zr Zr Zr P
LiZr4P is Copper structured and crystallizes in the trigonal R3m space group. The structure is zero-dimensional and consists of three LiZr4P clusters. Li(1) is bonded in a single-bond geometry to one P(1) atom. The Li(1)-P(1) bond length is 0.32 Å. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a single-bond geometry to one Zr(2) and one P(1) atom. The Zr(1)-Zr(2) bond length is 0.37 Å. The Zr(1)-P(1) bond length is 0.26 Å. In the second Zr site, Zr(2) is bonded in a 3-coordinate geometry to three equivalent Zr(1) atoms. P(1) is bonded in a 4-coordinate geometry to one Li(1) and three equivalent Zr(1) atoms.