data_[Tl12Se2S4]
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 [17.6389]
_cell_length_b [4.2588]
_cell_length_c [8.0805]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.4447]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tl6SeS2]
_chemical_formula_sum '[Tl12 Se2 S4]'
_cell_volume [600.4372]
_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
[
  Tl  Tl0  4  0.0039  0.0000  0.7324  1
  Tl  Tl1  4  0.1659  0.5000  0.5992  1
  Tl  Tl2  4  0.1742  0.5000  0.0938  1
  Se  Se3  2  0.0000  0.5000  0.0000  1
  S  S4  4  0.1647  0.0000  0.3451  1
]