data_[Ca2Pu2Br2O4]
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
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.6527]
_cell_length_b [4.2330]
_cell_length_c [7.8668]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.5528]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [CaPuBrO2]
_chemical_formula_sum '[Ca2 Pu2 Br2 O4]'
_cell_volume [214.4298]
_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  2  0.1426  0.2500  0.9076  1
  Pu  Pu1  2  0.1727  0.2500  0.4085  1
  Br  Br2  2  0.4690  0.7500  0.2374  1
  O  O3  2  0.0123  0.7500  0.8671  1
  O  O4  2  0.0333  0.7500  0.3936  1
]