data_[Al2As2S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Al  1.6100  1.2500  0.6750
  As  2.1800  1.1500  0.6600
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [11.8277]
_cell_length_b [3.4103]
_cell_length_c [17.9271]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [AlAsS4]
_chemical_formula_sum '[Al2 As2 S8]'
_cell_volume [723.1049]
_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  2  0.1154  0.7500  0.5018  1
  As  As1  2  0.3678  0.2500  0.5020  1
  S  S2  2  0.0396  0.2500  0.5812  1
  S  S3  2  0.2106  0.2500  0.4256  1
  S  S4  2  0.2929  0.7500  0.5816  1
  S  S5  2  0.4571  0.7500  0.4227  1
]