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 [Cmc2_1]
_cell_length_a [3.4144]
_cell_length_b [12.5471]
_cell_length_c [5.6736]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [MgFeSO]
_chemical_formula_sum '[Mg4 Fe4 S4 O4]'
_cell_volume [243.0660]
_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  0.0000  0.3245  0.9728  1
  Fe  Fe1  4  0.0000  0.0497  0.8663  1
  S  S2  4  0.0000  0.3338  0.5244  1
  O  O3  4  0.0000  0.0873  0.5291  1
]