data_[Ni9S18O72]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ni  1.9100  1.3500  0.7400
  S  2.5800  1.0000  0.8800
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [8.3062]
_cell_length_b [8.3062]
_cell_length_c [22.6016]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Ni(SO4)2]
_chemical_formula_sum '[Ni9 S18 O72]'
_cell_volume [1350.4270]
_cell_formula_units_Z [9]
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  0.0000  0.1513  1
  Ni  Ni1  3  0.0000  0.0000  0.3560  1
  Ni  Ni2  3  0.0000  0.0000  0.8489  1
  S  S3  9  0.0004  0.2930  0.7515  1
  S  S4  9  0.0434  0.6720  0.9152  1
  O  O5  9  0.0079  0.2031  0.6958  1
  O  O6  9  0.0501  0.8268  0.5838  1
  O  O7  9  0.0803  0.8525  0.2021  1
  O  O8  9  0.1002  0.5656  0.5677  1
  O  O9  9  0.1245  0.6714  0.9736  1
  O  O10  9  0.1622  0.4528  0.0789  1
  O  O11  9  0.1842  0.4355  0.4656  1
  O  O12  9  0.1944  0.4364  0.7655  1
]