data_[Al4Ru2Br16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Al  1.6100  1.2500  0.6750
  Ru  2.2000  1.3000  0.6610
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.4002]
_cell_length_b [10.2090]
_cell_length_c [6.2947]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.4292]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Al2RuBr8]
_chemical_formula_sum '[Al4 Ru2 Br16]'
_cell_volume [791.8595]
_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
[
  Al  Al0  4  0.1845  0.0000  0.6380  1.0
  Ru  Ru1  2  0.0000  0.0000  0.0000  1.0
  Br  Br2  8  0.0874  0.1737  0.7782  1.0
  Br  Br3  4  0.1340  0.5000  0.2527  1.0
  Br  Br4  4  0.1760  0.0000  0.2588  1.0
]