data_[Al6Ga2S8]
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 [Pmn2_1]
_cell_length_a [7.2635]
_cell_length_b [9.3870]
_cell_length_c [6.0343]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [Al3GaS4]
_chemical_formula_sum '[Al6 Ga2 S8]'
_cell_volume [411.4335]
_cell_formula_units_Z [2]
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  0.2477  0.6169  0.5002  1
  Al  Al1  2  0.0000  0.1997  0.4678  1
  Ga  Ga2  2  0.0000  0.8366  0.9651  1
  S  S3  4  0.2480  0.3867  0.3807  1
  S  S4  2  0.0000  0.2607  0.8856  1
  S  S5  2  0.0000  0.7477  0.4045  1
]