data_[Al4Ga4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Al  1.6100  1.2500  0.6750
  Ga  1.8100  1.3000  0.7600
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [3.6284]
_cell_length_b [20.1003]
_cell_length_c [5.9308]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [AlGaS3]
_chemical_formula_sum '[Al4 Ga4 S12]'
_cell_volume [432.5457]
_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
[
  Al  Al0  4  0.0000  0.3245  0.0072  1.0
  Ga  Ga1  4  0.0000  0.1274  0.9467  1.0
  S  S2  4  0.0000  0.1204  0.3242  1.0
  S  S3  4  0.0000  0.2276  0.7422  1.0
  S  S4  4  0.0000  0.4190  0.2738  1.0
]