data_NiSe2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.29
_cell_length_b   3.29
_cell_length_c   7.16
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   102.48
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiSe2Cl
_chemical_formula_sum   'Ni1 Se2 Cl1'
_cell_volume   75.88
_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
  Ni  Ni1  1  0.0  0.0  0.58  1.0
  Se  Se2  1  0.06  0.0  0.85  1.0
  Se  Se3  1  0.06  0.0  0.31  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_NiSe2Cl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.29
_cell_length_b   3.29
_cell_length_c   7.16
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   102.48
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiSe2Cl
_chemical_formula_sum   'Ni1 Se2 Cl1'
_cell_volume   75.88
_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
  Ni  Ni0  1  0.0  0.0  0.58  1.0
  Se  Se1  1  0.06  0.0  0.31  1.0
  Se  Se2  1  0.06  0.0  0.85  1.0
  Cl  Cl3  1  0.0  0.0  0.0  1.0

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