data_[Tl2Se1S5]
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 [P1]
_cell_length_a [5.1015]
_cell_length_b [7.0219]
_cell_length_c [7.9432]
_cell_angle_alpha [73.3105]
_cell_angle_beta [78.5063]
_cell_angle_gamma [86.4078]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Tl2SeS5]
_chemical_formula_sum '[Tl2 Se1 S5]'
_cell_volume [267.0864]
_cell_formula_units_Z [1]
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  1  0.3847  0.2064  0.4002  1
  Tl  Tl1  1  0.5364  0.6637  0.9311  1
  Se  Se2  1  0.0793  0.1169  0.9695  1
  S  S3  1  0.4825  0.8649  0.2371  1
  S  S4  1  0.7880  0.1988  0.7731  1
  S  S5  1  0.8637  0.9946  0.6335  1
  S  S6  1  0.8823  0.8230  0.1855  1
  S  S7  1  0.9830  0.3547  0.0930  1
]