data_[Al1P1S6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Al  1.6100  1.2500  0.6750
  P  2.1900  1.0000  0.5500
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.9516]
_cell_length_b [6.3466]
_cell_length_c [6.6648]
_cell_angle_alpha [87.3207]
_cell_angle_beta [70.2751]
_cell_angle_gamma [81.4057]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [AlPS6]
_chemical_formula_sum '[Al1 P1 S6]'
_cell_volume [194.9431]
_cell_formula_units_Z [1]
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  1  0.5000  0.0000  0.5000  1
  P  P1  1  0.0000  0.0000  0.0000  1
  S  S2  2  0.0349  0.1937  0.7023  1
  S  S3  2  0.3087  0.7034  0.3901  1
  S  S4  2  0.4098  0.8352  0.8378  1
]