data_[Ba8Pr4Sc4O20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Pr  1.1300  1.8500  1.0600
  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 [3.7492]
_cell_length_b [14.2657]
_cell_length_c [12.2873]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba2PrScO5]
_chemical_formula_sum '[Ba8 Pr4 Sc4 O20]'
_cell_volume [657.1790]
_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  0.0875  0.6717  1.0
  Ba  Ba1  4  0.0000  0.1534  0.3138  1.0
  Pr  Pr2  4  0.0000  0.2126  0.0309  1.0
  Sc  Sc3  4  0.0000  0.4739  0.4414  1.0
  O  O4  4  0.0000  0.0423  0.0116  1.0
  O  O5  4  0.0000  0.2726  0.6611  1.0
  O  O6  4  0.0000  0.3231  0.4144  1.0
  O  O7  4  0.0000  0.3763  0.9927  1.0
  O  O8  4  0.0000  0.4902  0.7864  1.0
]