data_[Al6Ni3S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Al  1.6100  1.2500  0.6750
  Ni  1.9100  1.3500  0.7400
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.6165]
_cell_length_b [3.6165]
_cell_length_c [38.4632]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Al2NiS4]
_chemical_formula_sum '[Al6 Ni3 S12]'
_cell_volume [435.6651]
_cell_formula_units_Z [3]
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  6  0.0000  0.0000  0.2453  1.0
  Ni  Ni1  3  0.0000  0.0000  0.0000  1.0
  S  S2  6  0.0000  0.0000  0.1145  1.0
  S  S3  6  0.0000  0.0000  0.3023  1.0
]