data_NdZrO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.62
_cell_length_b   7.62
_cell_length_c   7.62
_cell_angle_alpha   120.44
_cell_angle_beta   120.44
_cell_angle_gamma   89.24
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NdZrO3
_chemical_formula_sum   'Nd4 Zr4 O12'
_cell_volume   310.44
_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
  Nd  Nd0  1  0.0  0.96  0.26  1.0
  Nd  Nd1  1  0.82  0.78  0.16  1.0
  Nd  Nd2  1  0.18  0.78  0.16  1.0
  Nd  Nd3  1  0.0  0.61  0.26  1.0
  Zr  Zr4  1  0.85  0.0  0.12  1.0
  Zr  Zr5  1  0.0  0.85  0.73  1.0
  Zr  Zr6  1  0.78  0.93  0.31  1.0
  Zr  Zr7  1  0.93  0.78  0.69  1.0
  O  O8  1  0.68  0.68  0.42  1.0
  O  O9  1  0.35  0.43  0.71  1.0
  O  O10  1  0.78  0.0  0.37  1.0
  O  O11  1  0.0  0.78  0.71  1.0
  O  O12  1  0.78  0.0  0.05  1.0
  O  O13  1  0.35  0.57  0.71  1.0
  O  O14  1  0.68  0.32  0.42  1.0
  O  O15  1  0.21  0.57  0.71  1.0
  O  O16  1  0.11  0.11  0.0  1.0
  O  O17  1  0.0  0.0  0.0  1.0
  O  O18  1  0.32  0.68  0.42  1.0
  O  O19  1  0.21  0.43  0.71  1.0

data_NdZrO3
_symmetry_space_group_name_H-M   P1
_cell_length_a   7.57
_cell_length_b   7.57
_cell_length_c   7.62
_cell_angle_alpha   119.78
_cell_angle_beta   119.78
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NdZrO3
_chemical_formula_sum   'Nd4 Zr4 O12'
_cell_volume   310.44
_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
  Nd  Nd0  1  0.3  0.26  0.3  1.0
  Nd  Nd1  1  0.38  0.98  0.2  1.0
  Nd  Nd2  1  0.38  0.34  0.55  1.0
  Nd  Nd3  1  0.65  0.26  0.65  1.0
  Zr  Zr4  1  0.12  0.26  0.26  1.0
  Zr  Zr5  1  0.38  0.52  0.59  1.0
  Zr  Zr6  1  0.87  0.73  0.87  1.0
  Zr  Zr7  1  0.91  0.76  0.98  1.0
  O  O8  1  0.0  0.0  0.0  1.0
  O  O9  1  0.05  0.27  0.27  1.0
  O  O10  1  0.1  0.75  0.42  1.0
  O  O11  1  0.14  0.36  0.79  1.0
  O  O12  1  0.14  0.5  0.93  1.0
  O  O13  1  0.28  0.36  0.93  1.0
  O  O14  1  0.28  0.5  0.07  1.0
  O  O15  1  0.37  0.59  0.59  1.0
  O  O16  1  0.75  0.1  0.42  1.0
  O  O17  1  0.75  0.75  0.07  1.0
  O  O18  1  0.89  0.89  0.78  1.0
  O  O19  1  0.93  0.71  0.93  1.0

Nd Nd Nd Nd Zr Zr Zr Zr O O O O O O O O O O O O