data_[Mn2S2O8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mn  1.5500  1.4000  0.6483
  S  2.5800  1.0000  0.8800
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.5745]
_cell_length_b [4.7618]
_cell_length_c [8.0374]
_cell_angle_alpha [79.0240]
_cell_angle_beta [73.6375]
_cell_angle_gamma [61.7243]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [MnSO4]
_chemical_formula_sum '[Mn2 S2 O8]'
_cell_volume [147.6030]
_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
[
  Mn  Mn0  1  0.0000  0.0000  0.0000  1
  Mn  Mn1  1  0.5000  0.5000  0.5000  1
  S  S2  2  0.1694  0.3801  0.2499  1
  O  O3  2  0.0372  0.2445  0.4190  1
  O  O4  2  0.0892  0.2844  0.7767  1
  O  O5  2  0.2451  0.1884  0.1063  1
  O  O6  2  0.4935  0.3800  0.2563  1
]