data_[U5Br12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  U  1.3800  1.7500  0.9913
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P31m]
_cell_length_a [9.9518]
_cell_length_b [9.9518]
_cell_length_c [19.8533]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [157]
_chemical_formula_structural [U5Br12]
_chemical_formula_sum '[U5 Br12]'
_cell_volume [1702.7993]
_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
[
  U  U0  3  0.0000  0.6900  0.4855  1
  U  U1  2  0.3333  0.6667  0.4899  1
  Br  Br2  6  0.2026  0.7812  0.5945  1
  Br  Br3  3  0.0000  0.4080  0.4465  1
  Br  Br4  2  0.3333  0.6667  0.3500  1
  Br  Br5  1  0.0000  0.0000  0.4573  1
]