data_[Y12Si2Te6S4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Y  1.2200  1.8000  1.0400
  Si  1.9000  1.1000  0.5400
  Te  2.1000  1.4000  1.2933
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.1344]
_cell_length_b [12.3497]
_cell_length_c [7.4560]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.5360]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Y6SiTe3S2]
_chemical_formula_sum '[Y12 Si2 Te6 S4]'
_cell_volume [622.8539]
_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  8  0.2355  0.1657  0.2102  1
  Y  Y1  4  0.2384  0.5000  0.2096  1
  Si  Si2  2  0.0000  0.0000  0.0000  1
  Te  Te3  4  0.0000  0.1669  0.5000  1
  Te  Te4  2  0.0000  0.5000  0.5000  1
  S  S5  4  0.0000  0.3333  0.0000  1
]