data_[Ba6Np3Cu9H36]
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
  Cu  1.9000  1.3500  0.8200
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [6.7827]
_cell_length_b [6.7827]
_cell_length_c [14.8203]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ba2Np(CuH4)3]
_chemical_formula_sum '[Ba6 Np3 Cu9 H36]'
_cell_volume [590.4548]
_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  0.3875  1
  Np  Np1  3  0.0000  0.0000  0.0000  1
  Cu  Cu2  9  0.0000  0.5000  0.5000  1
  H  H3  18  0.0169  0.5085  0.3852  1
  H  H4  18  0.1001  0.5500  0.8003  1
]