data_[Ru8Br8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ru  2.2000  1.3000  0.6610
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P4/m]
_cell_length_a [10.2655]
_cell_length_b [10.2655]
_cell_length_c [3.6279]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [83]
_chemical_formula_structural [RuBr]
_chemical_formula_sum '[Ru8 Br8]'
_cell_volume [382.3120]
_cell_formula_units_Z [8]
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
[
  Ru  Ru0  4  0.0754  0.5950  0.5000  1
  Ru  Ru1  4  0.1123  0.4279  0.0000  1
  Br  Br2  4  0.0405  0.7697  0.0000  1
  Br  Br3  4  0.2820  0.3542  0.5000  1
]