data_[Mg1Fe4S6O46]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Fe  1.8300  1.4000  0.8525
  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 [7.2596]
_cell_length_b [7.5791]
_cell_length_c [17.9480]
_cell_angle_alpha [79.8736]
_cell_angle_beta [86.4586]
_cell_angle_gamma [77.0656]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [MgFe4(S3O23)2]
_chemical_formula_sum '[Mg1 Fe4 S6 O46]'
_cell_volume [947.2035]
_cell_formula_units_Z [1]
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  0.0000  0.0000  1
  Fe  Fe1  2  0.1005  0.6491  0.3114  1
  Fe  Fe2  2  0.4765  0.3125  0.3167  1
  S  S3  2  0.1289  0.2725  0.4303  1
  S  S4  2  0.1613  0.4074  0.1886  1
  S  S5  2  0.3023  0.0528  0.7415  1
  O  O6  2  0.0017  0.1443  0.4367  1
  O  O7  2  0.0186  0.3116  0.2255  1
  O  O8  2  0.0282  0.4504  0.3818  1
  O  O9  2  0.0932  0.0552  0.0925  1
  O  O10  2  0.1246  0.6024  0.2078  1
  O  O11  2  0.1341  0.8603  0.3788  1
  O  O12  2  0.1573  0.2073  0.7004  1
  O  O13  2  0.1673  0.4226  0.1062  1
  O  O14  2  0.1707  0.2149  0.9346  1
  O  O15  2  0.1789  0.3060  0.5029  1
  O  O16  2  0.1900  0.9133  0.3126  1
  O  O17  2  0.2243  0.9630  0.8112  1
  O  O18  2  0.2910  0.7638  0.9834  1
  O  O19  2  0.3016  0.2805  0.9499  1
  O  O20  2  0.3059  0.1911  0.3869  1
  O  O21  2  0.3455  0.5642  0.7121  1
  O  O22  2  0.3506  0.6599  0.5316  1
  O  O23  2  0.3533  0.3102  0.2195  1
  O  O24  2  0.3533  0.9233  0.6834  1
  O  O25  2  0.3598  0.6751  0.9333  1
  O  O26  2  0.3622  0.5330  0.3386  1
  O  O27  2  0.4318  0.7211  0.4750  1
  O  O28  2  0.4667  0.1195  0.7577  1
]