data_[Mg2S2O8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  S  2.5800  1.0000  0.8800
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [4.5482]
_cell_length_b [6.6129]
_cell_length_c [4.6354]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.5824]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [MgSO4]
_chemical_formula_sum '[Mg2 S2 O8]'
_cell_volume [138.5000]
_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  2  0.0000  0.0000  0.0000  1
  S  S1  2  0.3908  0.7500  0.8214  1
  O  O2  4  0.2754  0.5619  0.6810  1
  O  O3  2  0.2721  0.7500  0.1168  1
  O  O4  2  0.2779  0.2500  0.1398  1
]