data_[La2Y6S12]
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 [11.1468]
_cell_length_b [4.0301]
_cell_length_c [11.4160]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.7393]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [La(YS2)3]
_chemical_formula_sum '[La2 Y6 S12]'
_cell_volume [485.6549]
_cell_formula_units_Z [2]
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  0.0502  0.2500  0.6944  1.0
  Y  Y1  2  0.1606  0.2500  0.0875  1.0
  Y  Y2  2  0.3202  0.7500  0.4989  1.0
  Y  Y3  2  0.4433  0.2500  0.8330  1.0
  S  S4  2  0.0828  0.7500  0.9069  1.0
  S  S5  2  0.1188  0.2500  0.4627  1.0
  S  S6  2  0.1962  0.7500  0.2490  1.0
  S  S7  2  0.2672  0.7500  0.7289  1.0
  S  S8  2  0.3941  0.2500  0.0577  1.0
  S  S9  2  0.4778  0.2500  0.6108  1.0
]