data_[Mg4Sn4S4O4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Sn  1.9600  1.4500  0.8300
  S  2.5800  1.0000  0.8800
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [6.1713]
_cell_length_b [8.8822]
_cell_length_c [5.7935]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [MgSnSO]
_chemical_formula_sum '[Mg4 Sn4 S4 O4]'
_cell_volume [317.5661]
_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  0.1065  0.4362  0.4936  1
  Sn  Sn1  4  0.0130  0.1833  0.0775  1
  S  S2  4  0.0622  0.1550  0.5277  1
  O  O3  4  0.1111  0.4425  0.1512  1
]