data_[Ba8Nd4Sc4O20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Nd  1.1400  1.8500  1.2765
  Sc  1.3600  1.6000  0.8850
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [3.7299]
_cell_length_b [14.2565]
_cell_length_c [12.2667]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba2NdScO5]
_chemical_formula_sum '[Ba8 Nd4 Sc4 O20]'
_cell_volume [652.2793]
_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
[
  Ba  Ba0  4  0.0000  0.0882  0.6723  1.0
  Ba  Ba1  4  0.0000  0.1531  0.3122  1.0
  Nd  Nd2  4  0.0000  0.2130  0.0294  1.0
  Sc  Sc3  4  0.0000  0.4736  0.4427  1.0
  O  O4  4  0.0000  0.0436  0.0138  1.0
  O  O5  4  0.0000  0.2733  0.6590  1.0
  O  O6  4  0.0000  0.3224  0.4139  1.0
  O  O7  4  0.0000  0.3762  0.9933  1.0
  O  O8  4  0.0000  0.4903  0.7873  1.0
]