data_[Ba1U1Ga2Br8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  U  1.3800  1.7500  0.9913
  Ga  1.8100  1.3000  0.7600
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [7.1495]
_cell_length_b [9.3304]
_cell_length_c [7.3106]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.2992]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [BaU(GaBr4)2]
_chemical_formula_sum '[Ba1 U1 Ga2 Br8]'
_cell_volume [487.5472]
_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
[
  Ba  Ba0  1  0.0000  0.5000  0.0000  1
  U  U1  1  0.0000  0.0000  0.0000  1
  Ga  Ga2  2  0.5000  0.2661  0.5000  1
  Br  Br3  4  0.2274  0.2196  0.8527  1
  Br  Br4  2  0.2197  0.0000  0.3102  1
  Br  Br5  2  0.2751  0.5000  0.3549  1
]