data_[Mg4Fe4S4O4]
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 [Pnma]
_cell_length_a [5.6620]
_cell_length_b [3.4275]
_cell_length_c [12.5357]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [MgFeSO]
_chemical_formula_sum '[Mg4 Fe4 S4 O4]'
_cell_volume [243.2738]
_cell_formula_units_Z [4]
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  0.2259  0.7500  0.0745  1
  Fe  Fe1  4  0.1170  0.2500  0.2987  1
  S  S2  4  0.2272  0.2500  0.9148  1
  O  O3  4  0.2198  0.7500  0.6615  1
]