data_LiPa2O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.98
_cell_length_b   6.98
_cell_length_c   6.98
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiPa2O4
_chemical_formula_sum   'Li2 Pa4 O8'
_cell_volume   240.41
_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
  Li  Li0  1  0.0  0.0  0.0  1.0
  Li  Li1  1  0.47  0.47  0.47  1.0
  Pa  Pa10  1  0.7  0.7  0.17  1.0
  Pa  Pa11  1  0.7  0.17  0.7  1.0
  Pa  Pa12  1  0.17  0.17  0.17  1.0
  Pa  Pa13  1  0.17  0.7  0.7  1.0
  O  O2  1  0.82  0.82  0.82  1.0
  O  O3  1  0.82  0.05  0.05  1.0
  O  O4  1  0.05  0.82  0.05  1.0
  O  O5  1  0.29  0.29  0.52  1.0
  O  O6  1  0.05  0.05  0.82  1.0
  O  O7  1  0.29  0.52  0.29  1.0
  O  O8  1  0.52  0.29  0.29  1.0
  O  O9  1  0.52  0.52  0.52  1.0

data_LiPa2O4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.98
_cell_length_b   6.98
_cell_length_c   17.1
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LiPa2O4
_chemical_formula_sum   'Li6 Pa12 O24'
_cell_volume   721.22
_cell_formula_units_Z   6
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
  Li  Li1  3  0.0  0.0  0.53  1.0
  Pa  Pa2  9  0.02  0.51  0.81  1.0
  Pa  Pa3  3  0.0  0.0  0.83  1.0
  O  O4  9  0.08  0.15  0.64  1.0
  O  O5  9  0.15  0.08  0.03  1.0
  O  O6  3  0.0  0.0  0.18  1.0
  O  O7  3  0.0  0.0  0.48  1.0

Li Li Pa Pa Pa Pa O O O O O O O O
Li Li Pa Pa Pa Pa O O O O O O O O 0 8 o - o 0 7 - o o 0 10 o o - 0 4 o o o 1 13 o o o 1 2 o o o 1 3 o o o 1 4 + o o 1 4 o + o 1 4 o o + 1 5 o o o 2 13 o o o 2 6 o o - 2 4 + o o 2 4 o + o 3 13 o o o 3 6 o - o 3 4 + o o 3 4 o o + 4 10 o o - 4 10 o o o 4 11 o - o 4 11 o o o 4 8 o - o 4 8 o o o 4 7 - o o 4 7 o o o 4 5 o - o 4 5 o o - 4 6 - - o 4 6 - o - 4 6 o - - 4 12 - o o 4 12 o o o 4 13 - o o 4 13 o - o 4 13 o o - 4 9 o o - 4 9 o o o 5 6 - o o 5 13 o o o 9 12 o o o 9 11 o o o 11 12 o o o 