data_[Ni12Cl16]
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 [C2/m]
_cell_length_a [23.5027]
_cell_length_b [3.4556]
_cell_length_c [6.6439]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.2381]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ni3Cl4]
_chemical_formula_sum '[Ni12 Cl16]'
_cell_volume [538.7357]
_cell_formula_units_Z [4]
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  4  0.1575  0.5000  0.1384  1
  Ni  Ni1  4  0.2425  0.0000  0.7236  1
  Ni  Ni2  2  0.0000  0.0000  0.0000  1
  Ni  Ni3  2  0.0000  0.5000  0.5000  1
  Cl  Cl4  4  0.0472  0.0000  0.6839  1
  Cl  Cl5  4  0.0622  0.5000  0.1499  1
  Cl  Cl6  4  0.1860  0.5000  0.8269  1
  Cl  Cl7  4  0.1898  0.0000  0.3635  1
]