data_[Nd1Pu1H2Br4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Pu  1.2800  1.7500  0.9675
  H  2.2000  0.2500  0.0000
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [3.9672]
_cell_length_b [3.9672]
_cell_length_c [14.7233]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [NdPu(HBr2)2]
_chemical_formula_sum '[Nd1 Pu1 H2 Br4]'
_cell_volume [200.6764]
_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
[
  Nd  Nd0  1  0.0000  0.0000  0.0000  1
  Pu  Pu1  1  0.0000  0.0000  0.5000  1
  H  H2  1  0.3333  0.6667  0.5000  1
  H  H3  1  0.6667  0.3333  0.0000  1
  Br  Br4  2  0.3333  0.6667  0.1337  1
  Br  Br5  2  0.6667  0.3333  0.3702  1
]