data_RuSeBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.5
_cell_length_b   3.93
_cell_length_c   5.28
_cell_angle_alpha   90.0
_cell_angle_beta   115.04
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   RuSeBr2
_chemical_formula_sum   'Ru1 Se1 Br2'
_cell_volume   84.67
_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  Ru2  1  0.88  0.0  0.39  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.09  0.96  0.33  1.0
  Br  Br1  1  0.17  0.96  0.46  1.0

data_RuSeBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.93
_cell_length_b   4.5
_cell_length_c   5.28
_cell_angle_alpha   115.04
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   RuSeBr2
_chemical_formula_sum   'Ru1 Se1 Br2'
_cell_volume   84.67
_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  0.0  0.12  0.61  1.0
  Se  Se1  1  0.0  0.0  0.0  1.0
  Br  Br2  1  0.04  0.83  0.54  1.0
  Br  Br3  1  0.04  0.91  0.67  1.0

Ru Se Br Br