data_[Al1Pt1S6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Al  1.6100  1.2500  0.6750
  Pt  2.2800  1.3500  0.8050
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.1583]
_cell_length_b [5.7346]
_cell_length_c [6.6738]
_cell_angle_alpha [110.3994]
_cell_angle_beta [97.8102]
_cell_angle_gamma [94.2298]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [AlPtS6]
_chemical_formula_sum '[Al1 Pt1 S6]'
_cell_volume [181.7546]
_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  0.5000  0.0000  1
  Pt  Pt1  1  0.0000  0.0000  0.0000  1
  S  S2  2  0.1346  0.3575  0.7111  1
  S  S3  2  0.1490  0.4108  0.2369  1
  S  S4  2  0.4229  0.9412  0.1159  1
]