data_[Al4P2S12]
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/m]
_cell_length_a [19.4640]
_cell_length_b [3.5023]
_cell_length_c [18.8158]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Al2PS6]
_chemical_formula_sum '[Al4 P2 S12]'
_cell_volume [1282.6688]
_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  0.1851  0.0000  0.5082  1
  P  P1  2  0.0000  0.5000  0.5000  1
  S  S2  4  0.0284  0.5000  0.6014  1
  S  S3  4  0.1104  0.5000  0.4627  1
  S  S4  4  0.2311  0.5000  0.5792  1
]