data_[Ru4I4Br12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ru  2.2000  1.3000  0.6610
  I  2.6600  1.4000  1.2733
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [7.2954]
_cell_length_b [11.6870]
_cell_length_c [7.5127]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [RuIBr3]
_chemical_formula_sum '[Ru4 I4 Br12]'
_cell_volume [640.5431]
_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  0.0000  0.0031  0.7500  1
  I  I1  4  0.0000  0.2259  0.7500  1
  Br  Br2  8  0.2336  0.0000  0.0000  1
  Br  Br3  4  0.0000  0.2075  0.2500  1
]