data_BaNd2Mn2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.61
_cell_length_b   10.61
_cell_length_c   10.61
_cell_angle_alpha   158.73
_cell_angle_beta   158.73
_cell_angle_gamma   30.25
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaNd2Mn2O7
_chemical_formula_sum   'Ba1 Nd2 Mn2 O7'
_cell_volume   157.11
_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  0.24  1.0
  Nd  Nd3  1  0.0  0.0  0.51  1.0
  Nd  Nd4  1  0.0  0.0  0.98  1.0
  Mn  Mn1  1  0.0  0.0  0.44  1.0
  Mn  Mn2  1  0.0  0.0  0.05  1.0
  O  O5  1  0.0  0.0  0.0  1.0
  O  O6  1  0.96  0.0  0.02  1.0
  O  O7  1  0.0  0.96  0.02  1.0
  O  O8  1  0.0  0.0  0.26  1.0
  O  O9  1  0.0  0.0  0.23  1.0
  O  O10  1  0.96  0.0  0.22  1.0
  O  O11  1  0.0  0.96  0.22  1.0

data_BaNd2Mn2O7
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.54
_cell_length_b   5.54
_cell_length_c   10.61
_cell_angle_alpha   90.0
_cell_angle_beta   105.13
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaNd2Mn2O7
_chemical_formula_sum   'Ba2 Nd4 Mn4 O14'
_cell_volume   314.21
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.76  1.0
  Nd  Nd1  2  0.0  0.0  0.02  1.0
  Nd  Nd2  2  0.0  0.0  0.49  1.0
  Mn  Mn3  2  0.0  0.0  0.56  1.0
  Mn  Mn4  2  0.0  0.0  0.95  1.0
  O  O5  4  0.48  0.48  0.74  1.0
  O  O6  4  0.48  0.48  0.93  1.0
  O  O7  2  0.0  0.0  0.0  1.0
  O  O8  2  0.0  0.0  0.74  1.0
  O  O9  2  0.0  0.0  0.77  1.0

Ba Nd Nd Mn Mn O O O O O O O