data_[Al4Ni8S12]
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 [Cc]
_cell_length_a [6.3193]
_cell_length_b [10.9099]
_cell_length_c [6.3195]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.8296]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [AlNi2S3]
_chemical_formula_sum '[Al4 Ni8 S12]'
_cell_volume [409.8565]
_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  0.4946  0.4133  0.9999  1.0
  Ni  Ni1  4  0.4700  0.0843  0.9801  1.0
  Ni  Ni2  4  0.4948  0.2525  0.4934  1.0
  S  S3  4  0.3535  0.4156  0.6144  1.0
  S  S4  4  0.3626  0.2439  0.1256  1.0
  S  S5  4  0.3771  0.0840  0.6153  1.0
]