data_[Ru1Se1Br2]
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 [Pm]
_cell_length_a [5.0642]
_cell_length_b [3.6284]
_cell_length_c [5.8896]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.2777]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [RuSeBr2]
_chemical_formula_sum '[Ru1 Se1 Br2]'
_cell_volume [100.8429]
_cell_formula_units_Z [1]
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  0.5095  0.0000  0.0530  1
  Se  Se1  1  0.6548  0.5000  0.3183  1
  Br  Br2  1  0.3592  0.5000  0.6806  1
  Br  Br3  1  0.9766  0.0000  0.9481  1
]