data_[Tl6In6Sn2Se16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  In  1.7800  1.5500  0.9400
  Sn  1.9600  1.4500  0.8300
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [10.8054]
_cell_length_b [8.2322]
_cell_length_c [10.8384]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.4690]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Tl3In3SnSe8]
_chemical_formula_sum '[Tl6 In6 Sn2 Se16]'
_cell_volume [950.9546]
_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  0.2362  0.0965  0.7455  1
  Tl  Tl1  2  0.0000  0.6640  0.0000  1
  In  In2  4  0.1589  0.0448  0.2781  1
  In  In3  2  0.0000  0.1612  0.0000  1
  Sn  Sn4  2  0.0000  0.6594  0.5000  1
  Se  Se5  4  0.0242  0.8165  0.7070  1
  Se  Se6  4  0.0268  0.3076  0.2184  1
  Se  Se7  4  0.1902  0.4641  0.5197  1
  Se  Se8  4  0.2002  0.9658  0.0524  1
]