data_ReRuSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.94
_cell_length_b   2.94
_cell_length_c   8.41
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ReRuSe2
_chemical_formula_sum   'Re1 Ru1 Se2'
_cell_volume   72.91
_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
  Re  Re0  1  0.47  0.47  0.28  1.0
  Ru  Ru1  1  0.0  0.0  0.24  1.0
  Se  Se2  1  0.47  0.47  0.75  1.0
  Se  Se3  1  0.0  0.0  0.77  1.0

data_ReRuSe2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.16
_cell_length_b   4.16
_cell_length_c   8.41
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ReRuSe2
_chemical_formula_sum   'Re2 Ru2 Se4'
_cell_volume   145.83
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Re  Re0  2  0.47  0.0  0.28  1.0
  Ru  Ru1  2  0.0  0.0  0.24  1.0
  Se  Se2  2  0.0  0.0  0.77  1.0
  Se  Se3  2  0.47  0.0  0.75  1.0

Re Ru Se Se
Re Ru Se Se 0 1 o o o 0 1 o + o 0 1 + o o 0 1 + + o 2 3 o o o 2 3 o + o 2 3 + o o 2 3 + + o 