data_SeCl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.25
_cell_length_b   4.25
_cell_length_c   7.45
_cell_angle_alpha   98.9
_cell_angle_beta   98.9
_cell_angle_gamma   60.98
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SeCl3
_chemical_formula_sum   'Se1 Cl3'
_cell_volume   115.68
_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
  Se  Se3  1  0.99  0.0  0.67  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0
  Cl  Cl1  1  0.2  0.0  0.19  1.0
  Cl  Cl2  1  0.78  0.0  0.14  1.0

data_SeCl3
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.25
_cell_length_b   4.25
_cell_length_c   7.45
_cell_angle_alpha   81.1
_cell_angle_beta   81.1
_cell_angle_gamma   60.98
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SeCl3
_chemical_formula_sum   'Se1 Cl3'
_cell_volume   115.68
_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
  Se  Se0  1  0.01  0.0  0.67  1.0
  Cl  Cl1  1  0.0  0.0  0.0  1.0
  Cl  Cl2  1  0.22  0.0  0.14  1.0
  Cl  Cl3  1  0.8  0.0  0.19  1.0

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