data_[Ru4Br12]
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 [Cmme]
_cell_length_a [5.2555]
_cell_length_b [21.4854]
_cell_length_c [17.5209]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [67]
_chemical_formula_structural [RuBr3]
_chemical_formula_sum '[Ru4 Br12]'
_cell_volume [1978.4175]
_cell_formula_units_Z [4]
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  0.2500  0.2500  0.5000  1
  Br  Br1  8  0.0000  0.1712  0.5719  1
  Br  Br2  4  0.2500  0.0000  0.5000  1
]