data_[La4Al4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Al  1.6100  1.2500  0.6750
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.8989]
_cell_length_b [7.3222]
_cell_length_c [8.1674]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.0126]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LaAlS3]
_chemical_formula_sum '[La4 Al4 S12]'
_cell_volume [478.2744]
_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
[
  La  La0  4  0.1243  0.7227  0.5586  1
  Al  Al1  4  0.3200  0.1275  0.4143  1
  S  S2  4  0.0235  0.0210  0.2864  1
  S  S3  4  0.2516  0.1862  0.1085  1
  S  S4  4  0.3864  0.6836  0.9524  1
]