data_Pb2SeCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.83
_cell_length_b   4.23
_cell_length_c   7.31
_cell_angle_alpha   90.0
_cell_angle_beta   99.79
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pb2SeCl
_chemical_formula_sum   'Pb2 Se1 Cl1'
_cell_volume   116.66
_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  0.62  0.12  0.97  1.0
  Pb  Pb2  1  0.96  0.12  0.24  1.0
  Se  Se3  1  0.29  0.0  0.6  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_Pb2SeCl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.83
_cell_length_b   4.23
_cell_length_c   7.31
_cell_angle_alpha   90.0
_cell_angle_beta   99.79
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pb2SeCl
_chemical_formula_sum   'Pb2 Se1 Cl1'
_cell_volume   116.66
_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  0.62  0.12  0.97  1.0
  Pb  Pb1  1  0.96  0.12  0.24  1.0
  Se  Se2  1  0.29  0.0  0.6  1.0
  Cl  Cl3  1  0.0  0.0  0.0  1.0

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