data_[Nd4Mn4O12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Mn  1.5500  1.4000  0.6483
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.9206]
_cell_length_b [7.6684]
_cell_length_c [5.5023]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [NdMnO3]
_chemical_formula_sum '[Nd4 Mn4 O12]'
_cell_volume [249.8140]
_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  4  0.0721  0.7500  0.0154  1.0
  Mn  Mn1  4  0.0000  0.0000  0.5000  1.0
  O  O2  8  0.1836  0.0487  0.7868  1.0
  O  O3  4  0.0272  0.2500  0.4020  1.0
]