data_[Cs12Y4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Y  1.2200  1.8000  1.0400
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.6890]
_cell_length_b [14.7455]
_cell_length_c [11.1894]
_cell_angle_alpha [90.0000]
_cell_angle_beta [127.2244]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Cs3YS3]
_chemical_formula_sum '[Cs12 Y4 S12]'
_cell_volume [1141.5498]
_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
[
  Cs  Cs0  4  0.1728  0.1724  0.4606  1
  Cs  Cs1  4  0.3328  0.6104  0.1154  1
  Cs  Cs2  4  0.3886  0.6249  0.5246  1
  Y  Y3  4  0.0517  0.5666  0.6596  1
  S  S4  4  0.1336  0.0435  0.7308  1
  S  S5  4  0.1680  0.0939  0.1340  1
  S  S6  4  0.3149  0.6907  0.7965  1
]