data_[Mg2S4O14]
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 [P-1]
_cell_length_a [4.9678]
_cell_length_b [7.0454]
_cell_length_c [8.3614]
_cell_angle_alpha [92.5021]
_cell_angle_beta [94.6242]
_cell_angle_gamma [106.1793]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [MgS2O7]
_chemical_formula_sum '[Mg2 S4 O14]'
_cell_volume [279.4749]
_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  1  0.0000  0.5000  0.0000  1.0
  Mg  Mg1  1  0.5000  0.0000  0.5000  1.0
  S  S2  2  0.1309  0.2509  0.6885  1.0
  S  S3  2  0.4945  0.3539  0.2316  1.0
  O  O4  2  0.0523  0.2710  0.8512  1.0
  O  O5  2  0.1018  0.8079  0.4366  1.0
  O  O6  2  0.2670  0.4375  0.1829  1.0
  O  O7  2  0.2850  0.4783  0.6388  1.0
  O  O8  2  0.3389  0.1421  0.6785  1.0
  O  O9  2  0.3421  0.6806  0.8980  1.0
  O  O10  2  0.4112  0.1896  0.3325  1.0
]