data_ZnSe2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.98
_cell_length_b   3.98
_cell_length_c   8.72
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   129.2
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnSe2Cl
_chemical_formula_sum   'Zn1 Se2 Cl1'
_cell_volume   107.01
_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
  Zn  Zn3  1  0.71  0.0  0.42  1.0
  Se  Se1  1  0.71  0.0  0.19  1.0
  Se  Se2  1  0.0  0.0  0.35  1.0
  Cl  Cl0  1  0.0  0.0  0.84  1.0

data_ZnSe2Cl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.41
_cell_length_b   3.98
_cell_length_c   8.72
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   115.4
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnSe2Cl
_chemical_formula_sum   'Zn1 Se2 Cl1'
_cell_volume   107.01
_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
  Zn  Zn0  1  0.0  0.71  0.42  1.0
  Se  Se1  1  0.0  0.0  0.35  1.0
  Se  Se2  1  0.0  0.71  0.19  1.0
  Cl  Cl3  1  0.0  0.0  0.84  1.0

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