data_[Ni1Cl5]
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 [P2/m]
_cell_length_a [3.3924]
_cell_length_b [4.8144]
_cell_length_c [9.7097]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.2074]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [NiCl5]
_chemical_formula_sum '[Ni1 Cl5]'
_cell_volume [158.5826]
_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  0.5000  0.5000  0.5000  1
  Cl  Cl1  2  0.0004  0.5000  0.6542  1
  Cl  Cl2  2  0.4359  0.0000  0.1003  1
  Cl  Cl3  1  0.5000  0.0000  0.5000  1
]