data_[Mg4Pb4S4O4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Pb  2.3300  1.8000  1.1225
  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 [7.5651]
_cell_length_b [7.2205]
_cell_length_c [6.2565]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [MgPbSO]
_chemical_formula_sum '[Mg4 Pb4 S4 O4]'
_cell_volume [341.7566]
_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  0.1005  0.1493  0.5325  1
  Pb  Pb1  4  0.1310  0.6298  0.4436  1
  S  S2  4  0.0906  0.1093  0.1423  1
  O  O3  4  0.0269  0.3912  0.6316  1
]