data_[La12Al4S24]
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 [Cmc2_1]
_cell_length_a [11.1859]
_cell_length_b [13.9691]
_cell_length_c [6.7223]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [La3AlS6]
_chemical_formula_sum '[La12 Al4 S24]'
_cell_volume [1050.4142]
_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  8  0.1861  0.1020  0.9765  1.0
  La  La1  4  0.0000  0.3959  0.9086  1.0
  Al  Al2  4  0.0000  0.1959  0.5252  1.0
  S  S3  8  0.1592  0.2614  0.6838  1.0
  S  S4  8  0.1605  0.4799  0.1940  1.0
  S  S5  4  0.0000  0.0434  0.6536  1.0
  S  S6  4  0.0000  0.2142  0.1894  1.0
]