data_[Ni5Cl8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ni  1.9100  1.3500  0.7400
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P6mm]
_cell_length_a [8.7093]
_cell_length_b [8.7093]
_cell_length_c [18.6372]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [183]
_chemical_formula_structural [Ni5Cl8]
_chemical_formula_sum '[Ni5 Cl8]'
_cell_volume [1224.2850]
_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  3  0.0000  0.5000  0.4534  1
  Ni  Ni1  2  0.3333  0.6667  0.5370  1
  Cl  Cl2  6  0.2080  0.4160  0.4615  1
  Cl  Cl3  2  0.3333  0.6667  0.6485  1
]