data_[Pu2Sc2Br10]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pu  1.2800  1.7500  0.9675
  Sc  1.3600  1.6000  0.8850
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [8.3008]
_cell_length_b [3.9298]
_cell_length_c [13.5553]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.7045]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [PuScBr5]
_chemical_formula_sum '[Pu2 Sc2 Br10]'
_cell_volume [441.2578]
_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
[
  Pu  Pu0  2  0.0900  0.2500  0.1449  1
  Sc  Sc1  2  0.4154  0.7500  0.3486  1
  Br  Br2  2  0.0762  0.7500  0.3124  1
  Br  Br3  2  0.1599  0.2500  0.9290  1
  Br  Br4  2  0.3227  0.2500  0.4768  1
  Br  Br5  2  0.3608  0.7500  0.1412  1
  Br  Br6  2  0.3787  0.7500  0.6995  1
]