data_[Ba1Np1Fe2O8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Np  1.3600  1.7500  1.0000
  Fe  1.8300  1.4000  0.8525
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P-3]
_cell_length_a [5.5171]
_cell_length_b [5.5171]
_cell_length_c [7.7219]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [147]
_chemical_formula_structural [BaNp(FeO4)2]
_chemical_formula_sum '[Ba1 Np1 Fe2 O8]'
_cell_volume [203.5515]
_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  0.0000  0.0000  0.0000  1
  Np  Np1  1  0.0000  0.0000  0.5000  1
  Fe  Fe2  2  0.3333  0.6667  0.7388  1
  O  O3  6  0.0523  0.3092  0.6621  1
  O  O4  2  0.3333  0.6667  0.9655  1
]