data_Nd3FeO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.43
_cell_length_b   7.43
_cell_length_c   5.67
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   102.78
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd3FeO6
_chemical_formula_sum   'Nd6 Fe2 O12'
_cell_volume   305.46
_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  0.85  0.77  0.49  1.0
  Nd  Nd1  1  0.43  0.23  0.65  1.0
  Nd  Nd2  1  0.43  0.77  0.49  1.0
  Nd  Nd3  1  0.85  0.23  0.65  1.0
  Nd  Nd4  1  0.64  0.6  0.4  1.0
  Nd  Nd5  1  0.64  0.4  0.24  1.0
  Fe  Fe6  1  0.64  0.79  0.83  1.0
  Fe  Fe7  1  0.64  0.21  0.67  1.0
  O  O8  1  0.64  0.52  0.78  1.0
  O  O9  1  0.64  0.48  0.95  1.0
  O  O10  1  0.64  0.54  0.64  1.0
  O  O11  1  0.64  0.46  0.81  1.0
  O  O12  1  0.2  0.98  0.8  1.0
  O  O13  1  0.08  0.02  0.97  1.0
  O  O14  1  0.08  0.98  0.8  1.0
  O  O15  1  0.2  0.02  0.97  1.0
  O  O16  1  0.48  0.84  0.95  1.0
  O  O17  1  0.79  0.16  0.11  1.0
  O  O18  1  0.79  0.84  0.95  1.0
  O  O19  1  0.48  0.16  0.11  1.0

data_Nd3FeO6
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.67
_cell_length_b   7.43
_cell_length_c   7.43
_cell_angle_alpha   102.78
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd3FeO6
_chemical_formula_sum   'Nd6 Fe2 O12'
_cell_volume   305.46
_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  0.24  0.64  0.4  1.0
  Nd  Nd1  1  0.4  0.64  0.6  1.0
  Nd  Nd2  1  0.49  0.43  0.77  1.0
  Nd  Nd3  1  0.49  0.85  0.77  1.0
  Nd  Nd4  1  0.65  0.43  0.23  1.0
  Nd  Nd5  1  0.65  0.85  0.23  1.0
  Fe  Fe6  1  0.67  0.64  0.21  1.0
  Fe  Fe7  1  0.83  0.64  0.79  1.0
  O  O8  1  0.11  0.48  0.16  1.0
  O  O9  1  0.11  0.79  0.16  1.0
  O  O10  1  0.64  0.64  0.54  1.0
  O  O11  1  0.78  0.64  0.52  1.0
  O  O12  1  0.8  0.08  0.98  1.0
  O  O13  1  0.8  0.2  0.98  1.0
  O  O14  1  0.81  0.64  0.46  1.0
  O  O15  1  0.95  0.64  0.48  1.0
  O  O16  1  0.95  0.48  0.84  1.0
  O  O17  1  0.95  0.79  0.84  1.0
  O  O18  1  0.97  0.08  0.02  1.0
  O  O19  1  0.97  0.2  0.02  1.0

Nd Nd Nd Nd Nd Nd Fe Fe O O O O O O O O O O O O
Nd Nd Nd Nd Nd Nd Fe Fe O O O O O O O O O O O O 0 4 o o o 0 10 o o o 1 7 o o o 2 4 o o o 2 10 o o o 2 16 o o o 2 6 o o o 3 7 o o o 3 17 o o + 4 5 o o o 4 10 o o o 5 19 o o o 5 9 o o - 5 17 o o o 6 16 o o o 6 18 o o o 7 17 o o + 8 11 o o o 8 9 o o o 8 10 o o o 9 11 o o o 9 19 o o + 12 15 o + o 12 14 o o o 13 14 o - o 13 15 o o o 13 17 - o + 15 19 o o + 16 19 o + + 17 19 o o o 17 18 o - - 