data_[Y12Al2Se6S4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Y  1.2200  1.8000  1.0400
  Al  1.6100  1.2500  0.6750
  Se  2.5500  1.1500  1.0133
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.8772]
_cell_length_b [3.9624]
_cell_length_c [8.3102]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.4200]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Y6AlSe3S2]
_chemical_formula_sum '[Y12 Al2 Se6 S4]'
_cell_volume [570.1223]
_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
[
  Y  Y0  4  0.0040  0.0000  0.2529  1
  Y  Y1  4  0.1651  0.5000  0.0941  1
  Y  Y2  4  0.1709  0.5000  0.5705  1
  Al  Al3  2  0.0000  0.5000  0.0000  1
  Se  Se4  4  0.1677  0.0000  0.8288  1
  Se  Se5  2  0.0000  0.5000  0.5000  1
  S  S6  4  0.1692  0.0000  0.3361  1
]