data_SeBr2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.12
_cell_length_b   3.87
_cell_length_c   6.97
_cell_angle_alpha   90.0
_cell_angle_beta   90.24
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SeBr2Cl
_chemical_formula_sum   'Se1 Br2 Cl1'
_cell_volume   111.13
_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  0.05  0.0  0.48  1.0
  Br  Br0  1  0.29  0.93  0.1  1.0
  Br  Br1  1  0.81  0.93  0.87  1.0
  Cl  Cl2  1  0.0  0.0  0.0  1.0

data_SeBr2Cl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.87
_cell_length_b   4.12
_cell_length_c   6.97
_cell_angle_alpha   90.24
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SeBr2Cl
_chemical_formula_sum   'Se1 Br2 Cl1'
_cell_volume   111.13
_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  0.0  0.95  0.52  1.0
  Br  Br1  1  0.07  0.19  0.13  1.0
  Br  Br2  1  0.07  0.71  0.9  1.0
  Cl  Cl3  1  0.0  0.0  0.0  1.0

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