data_Li2NdPCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.99
_cell_length_b   6.92
_cell_length_c   9.28
_cell_angle_alpha   90.0
_cell_angle_beta   93.15
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2NdPCO7
_chemical_formula_sum   'Li4 Nd2 P2 C2 O14'
_cell_volume   320.23
_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  0.63  0.64  0.45  1.0
  Li  Li1  1  0.63  0.74  0.45  1.0
  Li  Li2  1  0.85  0.28  0.82  1.0
  Li  Li3  1  0.85  0.18  0.82  1.0
  Nd  Nd4  1  0.39  0.73  0.79  1.0
  Nd  Nd5  1  0.09  0.19  0.48  1.0
  P  P6  1  0.39  0.19  0.59  1.0
  P  P7  1  0.09  0.73  0.68  1.0
  C  C8  1  0.22  0.73  0.64  1.0
  C  C9  1  0.26  0.19  0.63  1.0
  O  O10  1  0.91  0.19  0.64  1.0
  O  O11  1  0.4  0.73  0.06  1.0
  O  O12  1  0.18  0.73  0.82  1.0
  O  O13  1  0.08  0.45  0.16  1.0
  O  O14  1  0.08  0.93  0.16  1.0
  O  O15  1  0.92  0.73  0.25  1.0
  O  O16  1  0.86  0.19  0.82  1.0
  O  O17  1  0.62  0.73  0.45  1.0
  O  O18  1  0.56  0.19  0.02  1.0
  O  O19  1  0.41  0.99  0.11  1.0
  O  O20  1  0.41  0.47  0.11  1.0
  O  O21  1  0.3  0.19  0.45  1.0
  O  O22  1  0.08  0.19  0.21  1.0
  O  O23  1  0.57  0.73  0.63  1.0

data_Li2NdPCO7
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.99
_cell_length_b   6.92
_cell_length_c   9.28
_cell_angle_alpha   90.0
_cell_angle_beta   93.15
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Li2NdPCO7
_chemical_formula_sum   'Li4 Nd2 P2 C2 O14'
_cell_volume   320.23
_cell_formula_units_Z   2
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  0.39  0.18  0.31  1.0
  Li  Li1  2  0.39  0.28  0.31  1.0
  Nd  Nd2  2  0.15  0.27  0.65  1.0
  P  P3  2  0.15  0.73  0.45  1.0
  C  C4  2  0.02  0.73  0.5  1.0
  O  O5  2  0.06  0.73  0.32  1.0
  O  O6  2  0.16  0.27  0.93  1.0
  O  O7  2  0.17  0.01  0.97  1.0
  O  O8  2  0.17  0.53  0.97  1.0
  O  O9  2  0.32  0.73  0.88  1.0
  O  O10  2  0.33  0.27  0.49  1.0
  O  O11  2  0.38  0.27  0.31  1.0

Li Li Li Li Nd Nd P P C C O O O O O O O O O O O O O O