data_[Ba6Er3Np9O36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Er  1.2400  1.7500  1.0300
  Np  1.3600  1.7500  1.0000
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [8.0930]
_cell_length_b [8.0930]
_cell_length_c [18.7524]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ba2ErNp3O12]
_chemical_formula_sum '[Ba6 Er3 Np9 O36]'
_cell_volume [1063.6642]
_cell_formula_units_Z [3]
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  6  0.0000  0.0000  0.3134  1
  Er  Er1  3  0.0000  0.0000  0.0000  1
  Np  Np2  9  0.0000  0.5000  0.5000  1
  O  O3  18  0.0592  0.5296  0.6043  1
  O  O4  18  0.0966  0.5483  0.8614  1
]