data_[Y12Tl6Se4S2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Y  1.2200  1.8000  1.0400
  Tl  1.6200  1.9000  1.3325
  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 [6.8448]
_cell_length_b [11.8721]
_cell_length_c [8.2333]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.0704]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Y6Tl3Se2S]
_chemical_formula_sum '[Y12 Tl6 Se4 S2]'
_cell_volume [642.9056]
_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  0.2328  0.1629  0.2123  1.0
  Y  Y1  4  0.2491  0.5000  0.2180  1.0
  Tl  Tl2  4  0.0000  0.1742  0.5000  1.0
  Tl  Tl3  2  0.0000  0.5000  0.5000  1.0
  Se  Se4  4  0.0000  0.3352  0.0000  1.0
  S  S5  2  0.0000  0.0000  0.0000  1.0
]