data_[Y12Sn4S24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Y  1.2200  1.8000  1.0400
  Sn  1.9600  1.4500  0.8300
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [10.6797]
_cell_length_b [13.3171]
_cell_length_c [6.7146]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Y3SnS6]
_chemical_formula_sum '[Y12 Sn4 S24]'
_cell_volume [954.9751]
_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
[
  Y  Y0  8  0.1876  0.1025  0.9848  1.0
  Y  Y1  4  0.0000  0.4041  0.8853  1.0
  Sn  Sn2  4  0.0000  0.1724  0.4959  1.0
  S  S3  8  0.1646  0.4696  0.1813  1.0
  S  S4  8  0.1658  0.2643  0.6960  1.0
  S  S5  4  0.0000  0.0092  0.7507  1.0
  S  S6  4  0.0000  0.2301  0.1291  1.0
]