data_[Al4Ga4S8]
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 [C2/c]
_cell_length_a [15.6346]
_cell_length_b [3.5584]
_cell_length_c [6.0083]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.4107]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [AlGaS2]
_chemical_formula_sum '[Al4 Ga4 S8]'
_cell_volume [325.1468]
_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  0.2500  0.2500  0.0000  1
  Ga  Ga1  4  0.0000  0.5000  0.0000  1
  S  S2  8  0.1633  0.2353  0.6170  1
]