data_[Ru1Se2Br1]
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 [4.3599]
_cell_length_b [3.8369]
_cell_length_c [7.1311]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.5445]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [RuSe2Br]
_chemical_formula_sum '[Ru1 Se2 Br1]'
_cell_volume [116.4446]
_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  0.7128  0.5000  0.8410  1
  Se  Se1  1  0.2905  0.5000  0.9972  1
  Se  Se2  1  0.8869  0.0000  0.0680  1
  Br  Br3  1  0.6098  0.0000  0.5938  1
]