data_[Ni3Cl9]
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 [P1]
_cell_length_a [6.0538]
_cell_length_b [19.8997]
_cell_length_c [19.8997]
_cell_angle_alpha [120.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [NiCl3]
_chemical_formula_sum '[Ni3 Cl9]'
_cell_volume [2076.1064]
_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  0.3978  0.5486  0.5119  1
  Ni  Ni1  1  0.6900  0.4283  0.3642  1
  Ni  Ni2  1  0.9222  0.4094  0.4752  1
  Cl  Cl3  1  0.0039  0.6338  0.7664  1
  Cl  Cl4  1  0.0155  0.7302  0.7596  1
  Cl  Cl5  1  0.0411  0.5302  0.5197  1
  Cl  Cl6  1  0.0675  0.3551  0.5318  1
  Cl  Cl7  1  0.4687  0.5253  0.3913  1
  Cl  Cl8  1  0.5319  0.6489  0.6051  1
  Cl  Cl9  1  0.5415  0.4217  0.4645  1
  Cl  Cl10  1  0.8015  0.4305  0.2649  1
  Cl  Cl11  1  0.9254  0.3380  0.3454  1
]