data_[U6I2Br14]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  U  1.3800  1.7500  0.9913
  I  2.6600  1.4000  1.2733
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [13.8010]
_cell_length_b [8.0304]
_cell_length_c [10.0696]
_cell_angle_alpha [90.0000]
_cell_angle_beta [131.9105]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [U3IBr7]
_chemical_formula_sum '[U6 I2 Br14]'
_cell_volume [830.5117]
_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
[
  U  U0  4  0.1787  0.2511  0.6031  1
  U  U1  2  0.4270  0.5000  0.6033  1
  I  I2  2  0.2340  0.0000  0.8880  1
  Br  Br3  4  0.3991  0.2501  0.3742  1
  Br  Br4  4  0.4576  0.2495  0.8331  1
  Br  Br5  2  0.1378  0.5000  0.3509  1
  Br  Br6  2  0.1500  0.0000  0.3745  1
  Br  Br7  2  0.2058  0.5000  0.8313  1
]