data_Ba4NdMn3O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.49
_cell_length_b   10.49
_cell_length_c   10.49
_cell_angle_alpha   32.74
_cell_angle_beta   32.74
_cell_angle_gamma   32.74
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba4NdMn3O12
_chemical_formula_sum   'Ba4 Nd1 Mn3 O12'
_cell_volume   300.52
_cell_formula_units_Z   1
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
  Ba  Ba0  1  0.0  0.0  0.77  1.0
  Ba  Ba1  1  0.0  0.0  0.99  1.0
  Ba  Ba2  1  0.0  0.0  0.2  1.0
  Ba  Ba3  1  0.0  0.0  0.56  1.0
  Nd  Nd4  1  0.0  0.0  0.88  1.0
  Mn  Mn5  1  0.0  0.0  0.57  1.0
  Mn  Mn6  1  0.0  0.0  0.0  1.0
  Mn  Mn7  1  0.0  0.0  0.19  1.0
  O  O8  1  0.41  0.08  0.28  1.0
  O  O9  1  0.0  0.09  0.7  1.0
  O  O10  1  0.0  0.91  0.06  1.0
  O  O11  1  0.0  0.17  0.48  1.0
  O  O12  1  0.41  0.92  0.48  1.0
  O  O13  1  0.34  0.96  0.7  1.0
  O  O14  1  0.0  0.83  0.28  1.0
  O  O15  1  0.66  0.96  0.7  1.0
  O  O16  1  0.59  0.92  0.48  1.0
  O  O17  1  0.34  0.04  0.06  1.0
  O  O18  1  0.66  0.04  0.06  1.0
  O  O19  1  0.59  0.08  0.28  1.0

data_Ba4NdMn3O12
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.91
_cell_length_b   5.91
_cell_length_c   10.49
_cell_angle_alpha   73.63
_cell_angle_beta   73.63
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba4NdMn3O12
_chemical_formula_sum   'Ba4 Nd1 Mn3 O12'
_cell_volume   300.52
_cell_formula_units_Z   1
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
  Ba  Ba0  1  0.0  0.01  0.99  1.0
  Ba  Ba1  1  0.0  0.23  0.77  1.0
  Ba  Ba2  1  0.0  0.44  0.56  1.0
  Ba  Ba3  1  0.0  0.8  0.2  1.0
  Nd  Nd4  1  0.0  0.12  0.88  1.0
  Mn  Mn5  1  0.0  0.0  0.0  1.0
  Mn  Mn6  1  0.0  0.43  0.57  1.0
  Mn  Mn7  1  0.0  0.81  0.19  1.0
  O  O8  1  0.04  0.3  0.31  1.0
  O  O9  1  0.04  0.3  1.0  1.0
  O  O10  1  0.08  0.52  0.81  1.0
  O  O11  1  0.08  0.52  0.98  1.0
  O  O12  1  0.09  0.94  0.98  1.0
  O  O13  1  0.17  0.72  0.11  1.0
  O  O14  1  0.83  0.52  0.65  1.0
  O  O15  1  0.91  0.3  0.79  1.0
  O  O16  1  0.92  0.72  0.78  1.0
  O  O17  1  0.92  0.72  0.95  1.0
  O  O18  1  0.96  0.94  0.45  1.0
  O  O19  1  0.96  0.94  0.76  1.0

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