data_[Tl2Sn8S10]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Sn  1.9600  1.4500  0.8300
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.8194]
_cell_length_b [4.0981]
_cell_length_c [10.2899]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.0861]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [TlSn4S5]
_chemical_formula_sum '[Tl2 Sn8 S10]'
_cell_volume [504.2429]
_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  2  0.0000  0.0000  0.0000  1
  Sn  Sn1  4  0.1031  0.5000  0.4055  1
  Sn  Sn2  4  0.2007  0.0000  0.8019  1
  S  S3  4  0.1134  0.5000  0.8907  1
  S  S4  4  0.2030  0.0000  0.3200  1
  S  S5  2  0.0000  0.0000  0.5000  1
]