data_[Ca4Pu2Br16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Pu  1.2800  1.7500  0.9675
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.8244]
_cell_length_b [6.9932]
_cell_length_c [7.7064]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.1125]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca2PuBr8]
_chemical_formula_sum '[Ca4 Pu2 Br16]'
_cell_volume [798.7751]
_cell_formula_units_Z [2]
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
[
  Ca  Ca0  4  0.1359  0.0000  0.5379  1
  Pu  Pu1  2  0.0000  0.0000  0.0000  1
  Br  Br2  8  0.0316  0.2498  0.2750  1
  Br  Br3  4  0.1792  0.0000  0.9088  1
  Br  Br4  4  0.1943  0.5000  0.5917  1
]