data_[La8Y8S24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Y  1.2200  1.8000  1.0400
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [11.1127]
_cell_length_b [4.0228]
_cell_length_c [21.7427]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.5501]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [LaYS3]
_chemical_formula_sum '[La8 Y8 S24]'
_cell_volume [952.3005]
_cell_formula_units_Z [8]
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  2  0.0920  0.7500  0.8641  1
  La  La1  2  0.2004  0.7500  0.5371  1
  La  La2  2  0.3021  0.2500  0.2331  1
  La  La3  2  0.3091  0.7500  0.7333  1
  Y  Y4  2  0.0293  0.7500  0.3508  1
  Y  Y5  2  0.1791  0.7500  0.0467  1
  Y  Y6  2  0.4468  0.7500  0.4165  1
  Y  Y7  2  0.4773  0.2500  0.9125  1
  S  S8  2  0.0391  0.7500  0.7297  1
  S  S9  2  0.0577  0.2500  0.4444  1
  S  S10  2  0.0855  0.2500  0.9632  1
  S  S11  2  0.1244  0.7500  0.1637  1
  S  S12  2  0.2066  0.2500  0.6351  1
  S  S13  2  0.2515  0.2500  0.8264  1
  S  S14  2  0.2544  0.7500  0.3227  1
  S  S15  2  0.3426  0.2500  0.0989  1
  S  S16  2  0.3545  0.2500  0.4857  1
  S  S17  2  0.3624  0.7500  0.9643  1
  S  S18  2  0.4519  0.7500  0.6339  1
  S  S19  2  0.4936  0.7500  0.2203  1
]