data_RuSeBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.39
_cell_length_b   5.39
_cell_length_c   3.86
_cell_angle_alpha   109.05
_cell_angle_beta   109.05
_cell_angle_gamma   111.86
_symmetry_Int_Tables_number   1
_chemical_formula_structural   RuSeBr2
_chemical_formula_sum   'Ru1 Se1 Br2'
_cell_volume   84.42
_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  0.02  0.0  0.0  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.38  0.23  0.57  1.0
  Br  Br1  1  0.38  0.77  0.57  1.0

data_RuSeBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.86
_cell_length_b   4.92
_cell_length_c   5.39
_cell_angle_alpha   115.57
_cell_angle_beta   109.05
_cell_angle_gamma   93.98
_symmetry_Int_Tables_number   1
_chemical_formula_structural   RuSeBr2
_chemical_formula_sum   'Ru1 Se1 Br2'
_cell_volume   84.42
_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  0.0  0.02  1.0
  Se  Se1  1  0.0  0.0  0.0  1.0
  Br  Br2  1  0.34  0.77  0.15  1.0
  Br  Br3  1  0.8  0.23  0.62  1.0

Ru Se Br Br
Ru Se Br Br 0 1 o o o 0 2 o o o 0 3 - - - 1 2 o o o 1 3 - - - 2 3 o - o 2 3 o o o 