data_[Mg6H4S4O20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  H  2.2000  0.2500  0.0000
  S  2.5800  1.0000  0.8800
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.9204]
_cell_length_b [5.5667]
_cell_length_c [5.1628]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.5192]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Mg3H2(SO5)2]
_chemical_formula_sum '[Mg6 H4 S4 O20]'
_cell_volume [372.1839]
_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
[
  Mg  Mg0  4  0.2500  0.2500  0.5000  1.0
  Mg  Mg1  2  0.0000  0.5000  0.0000  1.0
  H  H2  4  0.1034  0.5000  0.5194  1.0
  S  S3  4  0.1229  0.0000  0.8802  1.0
  O  O4  8  0.0616  0.2219  0.8210  1.0
  O  O5  4  0.1319  0.5000  0.3725  1.0
  O  O6  4  0.1899  0.0000  0.7095  1.0
  O  O7  4  0.1935  0.0000  0.1822  1.0
]