data_[Ru3Se3Br6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ru  2.2000  1.3000  0.6610
  Se  2.5500  1.1500  1.0133
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [3.6765]
_cell_length_b [3.6765]
_cell_length_c [25.2372]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [RuSeBr2]
_chemical_formula_sum '[Ru3 Se3 Br6]'
_cell_volume [295.4228]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.4889  1
  Se  Se1  3  0.0000  0.0000  0.7776  1
  Br  Br2  3  0.0000  0.0000  0.0142  1
  Br  Br3  3  0.0000  0.0000  0.2193  1
]