data_[Al2P2S8]
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 [5.8013]
_cell_length_b [7.4762]
_cell_length_c [7.7081]
_cell_angle_alpha [100.0783]
_cell_angle_beta [97.4533]
_cell_angle_gamma [90.0316]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [AlPS4]
_chemical_formula_sum '[Al2 P2 S8]'
_cell_volume [326.2857]
_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  0.2283  0.8761  0.3733  1.0
  P  P1  2  0.2858  0.2013  0.7061  1.0
  S  S2  2  0.0554  0.2158  0.8833  1.0
  S  S3  2  0.0690  0.2043  0.4652  1.0
  S  S4  2  0.4493  0.6166  0.2695  1.0
  S  S5  2  0.4585  0.9527  0.6955  1.0
]