data_AsSe2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.15
_cell_length_b   4.25
_cell_length_c   7.43
_cell_angle_alpha   90.0
_cell_angle_beta   101.35
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AsSe2Cl
_chemical_formula_sum   'As1 Se2 Cl1'
_cell_volume   97.7
_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
  As  As0  1  0.27  0.13  0.7  1.0
  Se  Se2  1  0.06  0.13  0.8  1.0
  Se  Se3  1  0.03  0.0  0.53  1.0
  Cl  Cl1  1  0.29  0.0  0.18  1.0

data_AsSe2Cl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.15
_cell_length_b   4.25
_cell_length_c   7.43
_cell_angle_alpha   90.0
_cell_angle_beta   101.35
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AsSe2Cl
_chemical_formula_sum   'As1 Se2 Cl1'
_cell_volume   97.7
_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
  As  As0  1  0.27  0.13  0.7  1.0
  Se  Se1  1  0.03  0.0  0.53  1.0
  Se  Se2  1  0.06  0.13  0.8  1.0
  Cl  Cl3  1  0.29  0.0  0.18  1.0

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