data_NdAlO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.83
_cell_length_b   5.83
_cell_length_c   5.83
_cell_angle_alpha   53.96
_cell_angle_beta   53.96
_cell_angle_gamma   53.96
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NdAlO3
_chemical_formula_sum   'Nd2 Al2 O6'
_cell_volume   120.6
_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  Nd2  1  0.0  0.0  0.03  1.0
  Nd  Nd3  1  0.0  0.0  0.88  1.0
  Al  Al0  1  0.0  0.0  0.81  1.0
  Al  Al1  1  0.0  0.0  0.1  1.0
  O  O4  1  0.48  0.42  0.84  1.0
  O  O5  1  0.63  0.34  0.84  1.0
  O  O6  1  0.89  0.24  0.84  1.0
  O  O7  1  0.11  0.76  0.07  1.0
  O  O8  1  0.37  0.66  0.07  1.0
  O  O9  1  0.52  0.58  0.07  1.0

data_NdAlO3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   5.29
_cell_length_b   5.29
_cell_length_c   5.83
_cell_angle_alpha   63.02
_cell_angle_beta   63.02
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   NdAlO3
_chemical_formula_sum   'Nd2 Al2 O6'
_cell_volume   120.6
_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  0.0  0.07  0.43  1.0
  Al  Al1  2  0.0  0.15  0.35  1.0
  O  O2  2  0.24  0.89  0.48  1.0
  O  O3  2  0.34  0.89  0.65  1.0
  O  O4  2  0.42  0.89  0.72  1.0

Nd Nd Al Al O O O O O O
Nd Nd Al Al O O O O O O 0 3 o o o 0 6 - o - 0 7 o - o 1 2 o o o 1 6 - o o 1 7 o - + 2 6 - o o 3 7 o - o 4 5 o o o 5 6 o o o 7 8 o o o 8 9 o o o 