data_NiCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.27
_cell_length_b   6.27
_cell_length_c   6.26
_cell_angle_alpha   114.09
_cell_angle_beta   114.09
_cell_angle_gamma   31.43
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiCl
_chemical_formula_sum   'Ni3 Cl3'
_cell_volume   116.23
_cell_formula_units_Z   3
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  Ni3  1  0.3  0.0  0.72  1.0
  Ni  Ni4  1  0.73  0.0  0.71  1.0
  Ni  Ni5  1  0.57  0.0  0.27  1.0
  Cl  Cl0  1  0.81  0.0  0.12  1.0
  Cl  Cl1  1  0.87  0.0  0.96  1.0
  Cl  Cl2  1  0.17  0.0  0.51  1.0

data_NiCl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.4
_cell_length_b   6.26
_cell_length_c   6.27
_cell_angle_alpha   114.09
_cell_angle_beta   105.72
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiCl
_chemical_formula_sum   'Ni3 Cl3'
_cell_volume   116.23
_cell_formula_units_Z   3
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  0.27  0.57  1.0
  Ni  Ni1  1  0.0  0.71  0.73  1.0
  Ni  Ni2  1  0.0  0.72  0.3  1.0
  Cl  Cl3  1  0.0  0.12  0.81  1.0
  Cl  Cl4  1  0.0  0.51  0.17  1.0
  Cl  Cl5  1  0.0  0.96  0.87  1.0

Ni Ni Ni Cl Cl Cl
Ni Ni Ni Cl Cl Cl 0 5 o o o 1 4 o o o 2 3 o o o 3 4 o o - 