data_[Al8P12S36]
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 [C2]
_cell_length_a [17.7992]
_cell_length_b [10.2673]
_cell_length_c [7.1733]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.1041]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Al2(PS3)3]
_chemical_formula_sum '[Al8 P12 S36]'
_cell_volume [1259.4758]
_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  0.1744  0.6613  0.5012  1
  Al  Al1  2  0.0000  0.1839  0.5000  1
  Al  Al2  2  0.0000  0.8349  0.5000  1
  P  P3  4  0.0134  0.5019  0.6581  1
  P  P4  4  0.1470  0.0080  0.3422  1
  P  P5  4  0.1867  0.9958  0.6589  1
  S  S6  4  0.0758  0.3375  0.7405  1
  S  S7  4  0.0769  0.1645  0.2684  1
  S  S8  4  0.0771  0.0072  0.7172  1
  S  S9  4  0.0837  0.6698  0.7179  1
  S  S10  4  0.0874  0.5164  0.2687  1
  S  S11  4  0.0882  0.8283  0.2831  1
  S  S12  4  0.2420  0.8246  0.7343  1
  S  S13  4  0.2463  0.0095  0.2598  1
  S  S14  4  0.2488  0.6581  0.2604  1
]