data_PbSe2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.84
_cell_length_b   4.84
_cell_length_c   6.95
_cell_angle_alpha   102.82
_cell_angle_beta   102.82
_cell_angle_gamma   49.68
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PbSe2Cl
_chemical_formula_sum   'Pb1 Se2 Cl1'
_cell_volume   120.66
_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
  Pb  Pb1  1  0.07  0.0  0.61  1.0
  Se  Se2  1  0.6  0.0  0.45  1.0
  Se  Se3  1  0.92  0.0  0.87  1.0
  Cl  Cl0  1  0.36  0.0  0.93  1.0

data_PbSe2Cl
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.07
_cell_length_b   4.84
_cell_length_c   6.95
_cell_angle_alpha   102.82
_cell_angle_beta   90.0
_cell_angle_gamma   114.84
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PbSe2Cl
_chemical_formula_sum   'Pb1 Se2 Cl1'
_cell_volume   120.66
_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
  Pb  Pb0  1  0.0  0.93  0.39  1.0
  Se  Se1  1  0.0  0.08  0.13  1.0
  Se  Se2  1  0.0  0.4  0.55  1.0
  Cl  Cl3  1  0.0  0.64  0.07  1.0

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