data_SnSe2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.6
_cell_length_b   6.6
_cell_length_c   6.6
_cell_angle_alpha   147.01
_cell_angle_beta   141.87
_cell_angle_gamma   51.29
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SnSe2Cl
_chemical_formula_sum   'Sn1 Se2 Cl1'
_cell_volume   96.21
_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
  Sn  Sn3  1  0.0  0.0  0.95  1.0
  Se  Se1  1  0.0  0.16  0.83  1.0
  Se  Se2  1  0.87  0.0  0.12  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_SnSe2Cl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.75
_cell_length_b   4.31
_cell_length_c   6.6
_cell_angle_alpha   109.06
_cell_angle_beta   106.5
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SnSe2Cl
_chemical_formula_sum   'Sn1 Se2 Cl1'
_cell_volume   96.21
_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
  Sn  Sn0  1  0.0  0.95  0.95  1.0
  Se  Se1  1  0.0  0.12  0.24  1.0
  Se  Se2  1  0.84  0.68  0.68  1.0
  Cl  Cl3  1  0.0  0.0  0.0  1.0

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