data_PbSe2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.61
_cell_length_b   6.61
_cell_length_c   6.61
_cell_angle_alpha   143.95
_cell_angle_beta   143.95
_cell_angle_gamma   51.91
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PbSe2Cl
_chemical_formula_sum   'Pb1 Se2 Cl1'
_cell_volume   99.65
_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  0.0  0.0  0.95  1.0
  Se  Se2  1  0.0  0.05  0.97  1.0
  Se  Se3  1  0.05  0.0  0.97  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_PbSe2Cl
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.79
_cell_length_b   5.79
_cell_length_c   6.61
_cell_angle_alpha   90.0
_cell_angle_beta   115.95
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   PbSe2Cl
_chemical_formula_sum   'Pb2 Se4 Cl2'
_cell_volume   199.3
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.45  0.5  0.95  1.0
  Se  Se1  4  0.45  0.48  0.93  1.0
  Cl  Cl2  2  0.0  0.0  0.0  1.0

Pb Se Se Cl