data_NiCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.14
_cell_length_b   7.14
_cell_length_c   7.14
_cell_angle_alpha   154.47
_cell_angle_beta   153.13
_cell_angle_gamma   37.4
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiCl
_chemical_formula_sum   'Ni2 Cl2'
_cell_volume   70.9
_cell_formula_units_Z   2
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  Ni2  1  0.0  0.83  0.14  1.0
  Ni  Ni3  1  0.58  0.83  0.62  1.0
  Cl  Cl0  1  0.0  0.83  0.69  1.0
  Cl  Cl1  1  0.58  0.83  0.07  1.0

data_NiCl
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.16
_cell_length_b   3.32
_cell_length_c   7.14
_cell_angle_alpha   103.44
_cell_angle_beta   102.76
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   NiCl
_chemical_formula_sum   'Ni2 Cl2'
_cell_volume   70.9
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.45  0.24  0.45  1.0
  Cl  Cl1  2  0.1  0.31  0.1  1.0

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