data_LiPrO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.85
_cell_length_b   6.17
_cell_length_c   5.86
_cell_angle_alpha   90.0
_cell_angle_beta   102.41
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiPrO2
_chemical_formula_sum   'Li4 Pr4 O8'
_cell_volume   206.79
_cell_formula_units_Z   4
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  0.03  0.95  0.93  1.0
  Li  Li1  1  0.56  0.22  0.79  1.0
  Li  Li2  1  0.66  0.31  0.07  1.0
  Li  Li3  1  0.93  0.87  0.65  1.0
  Pr  Pr12  1  0.42  0.65  0.13  1.0
  Pr  Pr13  1  0.8  0.74  0.73  1.0
  Pr  Pr14  1  0.17  0.53  0.59  1.0
  Pr  Pr15  1  0.79  0.44  0.99  1.0
  O  O4  1  0.87  0.61  0.96  1.0
  O  O5  1  0.5  0.47  0.09  1.0
  O  O6  1  0.09  0.7  0.63  1.0
  O  O7  1  0.72  0.56  0.77  1.0
  O  O8  1  0.97  0.82  0.71  1.0
  O  O9  1  0.25  0.91  0.15  1.0
  O  O10  1  0.62  0.35  0.02  1.0
  O  O11  1  0.34  0.27  0.57  1.0

data_LiPrO2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   5.85
_cell_length_b   5.86
_cell_length_c   6.17
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   102.41
_symmetry_Int_Tables_number   2
_chemical_formula_structural   LiPrO2
_chemical_formula_sum   'Li4 Pr4 O8'
_cell_volume   206.79
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.14  0.79  0.28  1.0
  Li  Li1  2  0.23  0.07  0.37  1.0
  Pr  Pr2  2  0.0  0.87  0.15  1.0
  Pr  Pr3  2  0.37  0.73  0.94  1.0
  O  O4  2  0.07  0.09  0.03  1.0
  O  O5  2  0.18  0.85  0.23  1.0
  O  O6  2  0.3  0.77  0.11  1.0
  O  O7  2  0.45  0.29  0.32  1.0

Li Li Li Li Pr Pr Pr Pr O O O O O O O O
Li Li Li Li Pr Pr Pr Pr O O O O O O O O 0 12 - o o 0 3 - o o 0 13 o o + 1 15 o o o 1 14 o o + 1 2 o o + 2 14 o o o 2 7 o o - 3 12 o o o 3 5 o o o 4 9 o o o 4 13 o o o 5 11 o o o 5 12 o o o 6 10 o o o 6 15 o o o 7 14 o o + 7 8 o o o 8 11 o o o 9 14 o o o 10 12 - o o 