# generated using pymatgen
data_LiZr2(PO4)3
_symmetry_space_group_name_H-M   R-3c
_cell_length_a   8.82597642
_cell_length_b   8.82597642
_cell_length_c   21.81954314
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000000
_symmetry_Int_Tables_number   167
_chemical_formula_structural   LiZr2(PO4)3
_chemical_formula_sum   'Li6 Zr12 P18 O72'
_cell_volume   1471.97966600
_cell_formula_units_Z   6
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, -z'
  3  '-y, x-y, z'
  4  'y, -x+y, -z'
  5  '-x+y, -x, z'
  6  'x-y, x, -z'
  7  'y, x, -z+1/2'
  8  '-y, -x, z+1/2'
  9  'x-y, -y, -z+1/2'
  10  '-x+y, y, z+1/2'
  11  '-x, -x+y, -z+1/2'
  12  'x, x-y, z+1/2'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-x+2/3, -y+1/3, -z+1/3'
  15  '-y+2/3, x-y+1/3, z+1/3'
  16  'y+2/3, -x+y+1/3, -z+1/3'
  17  '-x+y+2/3, -x+1/3, z+1/3'
  18  'x-y+2/3, x+1/3, -z+1/3'
  19  'y+2/3, x+1/3, -z+5/6'
  20  '-y+2/3, -x+1/3, z+5/6'
  21  'x-y+2/3, -y+1/3, -z+5/6'
  22  '-x+y+2/3, y+1/3, z+5/6'
  23  '-x+2/3, -x+y+1/3, -z+5/6'
  24  'x+2/3, x-y+1/3, z+5/6'
  25  'x+1/3, y+2/3, z+2/3'
  26  '-x+1/3, -y+2/3, -z+2/3'
  27  '-y+1/3, x-y+2/3, z+2/3'
  28  'y+1/3, -x+y+2/3, -z+2/3'
  29  '-x+y+1/3, -x+2/3, z+2/3'
  30  'x-y+1/3, x+2/3, -z+2/3'
  31  'y+1/3, x+2/3, -z+1/6'
  32  '-y+1/3, -x+2/3, z+1/6'
  33  'x-y+1/3, -y+2/3, -z+1/6'
  34  '-x+y+1/3, y+2/3, z+1/6'
  35  '-x+1/3, -x+y+2/3, -z+1/6'
  36  'x+1/3, x-y+2/3, z+1/6'
loop_
 _atom_type_symbol
 _atom_type_oxidation_number
  Li+  1.0
  Zr4+  4.0
  P5+  5.0
  O2-  -2.0
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  6  0.00000000  0.00000000  0.00000000  1
  Zr4+  Zr1  12  0.00000000  0.00000000  0.14228134  1
  P5+  P2  18  0.00000000  0.29414345  0.25000000  1
  O2-  O3  36  0.00187254  0.80676565  0.80697665  1
  O2-  O4  36  0.02051659  0.19079060  0.92009287  1
