data_[Ni2S2O8]
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 [C2]
_cell_length_a [7.4119]
_cell_length_b [5.9774]
_cell_length_c [5.1459]
_cell_angle_alpha [90.0000]
_cell_angle_beta [131.1870]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [NiSO4]
_chemical_formula_sum '[Ni2 S2 O8]'
_cell_volume [171.5692]
_cell_formula_units_Z [2]
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  2  0.0000  0.2963  0.0000  1.0
  S  S1  2  0.0000  0.9914  0.5000  1.0
  O  O2  4  0.1289  0.1298  0.8194  1.0
  O  O3  4  0.1832  0.8514  0.5406  1.0
]