data_ReSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.79
_cell_length_b   6.79
_cell_length_c   4.01
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ReSe2
_chemical_formula_sum   'Re3 Se6'
_cell_volume   160.39
_cell_formula_units_Z   3
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  0.0  0.92  0.01  1.0
  Re  Re1  1  0.4  0.96  0.01  1.0
  Re  Re2  1  0.0  0.0  0.0  1.0
  Se  Se3  1  0.76  0.0  0.01  1.0
  Se  Se4  1  0.12  0.53  0.01  1.0
  Se  Se5  1  0.52  0.36  0.01  1.0
  Se  Se6  1  0.08  0.0  0.0  1.0
  Se  Se7  1  0.96  0.53  0.0  1.0
  Se  Se8  1  0.36  0.35  0.0  1.0

data_ReSe2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   6.79
_cell_length_b   4.01
_cell_length_c   6.79
_cell_angle_alpha   90.0
_cell_angle_beta   120.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   ReSe2
_chemical_formula_sum   'Re3 Se6'
_cell_volume   160.39
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.0  0.5  0.0  1.0
  Re  Re1  1  0.0  0.5  0.92  1.0
  Re  Re2  1  0.4  0.5  0.96  1.0
  Se  Se3  1  0.08  0.5  0.0  1.0
  Se  Se4  1  0.12  0.5  0.53  1.0
  Se  Se5  1  0.36  0.5  0.35  1.0
  Se  Se6  1  0.52  0.5  0.36  1.0
  Se  Se7  1  0.76  0.5  0.0  1.0
  Se  Se8  1  0.96  0.5  0.53  1.0

Re Re Re Se Se Se Se Se Se
Re Re Re Se Se Se Se Se Se 0 2 o + o 0 6 o + o 0 1 o o o 0 3 - + o 1 4 o o o 1 8 o + o 1 6 o + o 1 2 o + o 1 5 o + o 1 3 o + o 2 6 o o o 2 3 - o o 4 7 - o o 5 8 o o o 