data_[Pu4Zr4B16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pu  1.2800  1.7500  0.9675
  Zr  1.3300  1.5500  0.8600
  B  2.0400  0.8500  0.4100
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [7.6096]
_cell_length_b [9.6532]
_cell_length_c [3.7200]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [PuZrB4]
_chemical_formula_sum '[Pu4 Zr4 B16]'
_cell_volume [273.2577]
_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
[
  Pu  Pu0  4  0.1499  0.0000  0.0000  1
  Zr  Zr1  4  0.0000  0.3280  0.0000  1
  B  B2  8  0.2262  0.1632  0.5000  1
  B  B3  4  0.0000  0.1317  0.5000  1
  B  B4  4  0.1189  0.5000  0.5000  1
]