data_[Tl8Se8S4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  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 [13.1386]
_cell_length_b [6.5023]
_cell_length_c [8.8610]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.2820]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tl2Se2S]
_chemical_formula_sum '[Tl8 Se8 S4]'
_cell_volume [653.7173]
_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
[
  Tl  Tl0  4  0.1093  0.0000  0.3641  1
  Tl  Tl1  4  0.1943  0.5000  0.7994  1
  Se  Se2  4  0.1091  0.5000  0.3809  1
  Se  Se3  4  0.1721  0.0000  0.7715  1
  S  S4  4  0.1354  0.5000  0.1484  1
]