data_[Ni4S4O44]
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 [P2_12_12_1]
_cell_length_a [6.5841]
_cell_length_b [11.1423]
_cell_length_c [12.4694]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [NiSO11]
_chemical_formula_sum '[Ni4 S4 O44]'
_cell_volume [914.7824]
_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  0.1791  0.8833  0.7108  1
  S  S1  4  0.2470  0.4243  0.5277  1
  O  O2  4  0.0070  0.3047  0.9161  1
  O  O3  4  0.0194  0.1428  0.1896  1
  O  O4  4  0.0298  0.7610  0.3292  1
  O  O5  4  0.0402  0.5627  0.0638  1
  O  O6  4  0.0852  0.0204  0.7255  1
  O  O7  4  0.1236  0.8136  0.2541  1
  O  O8  4  0.1252  0.5283  0.5676  1
  O  O9  4  0.1286  0.8712  0.5428  1
  O  O10  4  0.1672  0.3082  0.5678  1
  O  O11  4  0.1700  0.8077  0.8244  1
  O  O12  4  0.2269  0.4349  0.4086  1
]