data_Re2SeCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.94
_cell_length_b   2.94
_cell_length_c   9.65
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.09
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Re2SeCl
_chemical_formula_sum   'Re2 Se1 Cl1'
_cell_volume   72.32
_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  Re1  1  0.47  0.0  0.53  1.0
  Re  Re2  1  0.0  0.0  0.43  1.0
  Se  Se3  1  0.47  0.0  0.23  1.0
  Cl  Cl0  1  0.0  0.0  0.94  1.0

data_Re2SeCl
_symmetry_space_group_name_H-M   Cm
_cell_length_a   2.94
_cell_length_b   5.09
_cell_length_c   9.65
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Re2SeCl
_chemical_formula_sum   'Re4 Se2 Cl2'
_cell_volume   144.65
_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  0.0  0.0  0.57  1.0
  Re  Re1  2  0.03  0.5  0.47  1.0
  Se  Se2  2  0.03  0.5  0.77  1.0
  Cl  Cl3  2  0.0  0.0  0.06  1.0

Re Re Se Cl
Re Re Se Cl 0 1 o o o 0 1 + o o 0 2 o o o 1 2 o o o 1 2 o + o 1 2 - - o 1 2 - o o 2 2 + + o 2 2 o + o 2 2 + o o 2 3 o o - 2 3 + o - 3 3 + + o 3 3 o + o 3 3 + o o 