data_[Ru4I2Br2]
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 [Pm]
_cell_length_a [6.1450]
_cell_length_b [3.7618]
_cell_length_c [8.8685]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.1447]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Ru2IBr]
_chemical_formula_sum '[Ru4 I2 Br2]'
_cell_volume [196.9183]
_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
[
  Ru  Ru0  1  0.3104  0.5000  0.1608  1
  Ru  Ru1  1  0.3409  0.0000  0.3620  1
  Ru  Ru2  1  0.6316  0.0000  0.1918  1
  Ru  Ru3  1  0.6658  0.5000  0.3941  1
  I  I4  1  0.2865  0.0000  0.9293  1
  I  I5  1  0.8522  0.5000  0.0696  1
  Br  Br6  1  0.1162  0.5000  0.4844  1
  Br  Br7  1  0.6766  0.0000  0.6054  1
]