data_CdSe2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.23
_cell_length_b   4.66
_cell_length_c   5.46
_cell_angle_alpha   90.0
_cell_angle_beta   111.38
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdSe2Cl
_chemical_formula_sum   'Cd1 Se2 Cl1'
_cell_volume   100.33
_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
  Cd  Cd0  1  0.0  0.0  0.54  1.0
  Se  Se2  1  0.91  0.33  0.71  1.0
  Se  Se3  1  0.33  0.33  0.38  1.0
  Cl  Cl1  1  0.0  0.0  0.0  1.0

data_CdSe2Cl
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.23
_cell_length_b   4.66
_cell_length_c   5.46
_cell_angle_alpha   90.0
_cell_angle_beta   111.38
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdSe2Cl
_chemical_formula_sum   'Cd1 Se2 Cl1'
_cell_volume   100.33
_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
  Cd  Cd0  1  0.0  0.0  0.54  1.0
  Se  Se1  1  0.33  0.33  0.38  1.0
  Se  Se2  1  0.91  0.33  0.71  1.0
  Cl  Cl3  1  0.0  0.0  0.0  1.0

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