data_NdO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.83
_cell_length_b   6.83
_cell_length_c   3.58
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NdO3
_chemical_formula_sum   'Nd2 O6'
_cell_volume   144.84
_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
  Nd  Nd0  1  0.42  0.97  0.69  1.0
  Nd  Nd1  1  0.0  0.95  0.9  1.0
  O  O2  1  0.74  0.71  0.69  1.0
  O  O3  1  0.92  0.56  0.69  1.0
  O  O4  1  0.34  0.57  0.69  1.0
  O  O5  1  0.68  0.21  0.9  1.0
  O  O6  1  0.49  0.36  0.9  1.0
  O  O7  1  0.08  0.35  0.9  1.0

data_NdO3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.58
_cell_length_b   6.83
_cell_length_c   6.83
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   NdO3
_chemical_formula_sum   'Nd2 O6'
_cell_volume   144.84
_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
  Nd  Nd0  2  0.4  0.21  0.51  1.0
  O  O1  2  0.4  0.13  0.11  1.0
  O  O2  2  0.4  0.53  0.25  1.0
  O  O3  2  0.4  0.71  0.1  1.0

Nd Nd O O O O O O