data_[Tl2In2Sn2Se6]
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 [P2_1/m]
_cell_length_a [9.3298]
_cell_length_b [4.3052]
_cell_length_c [10.5052]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.7743]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [TlInSnSe3]
_chemical_formula_sum '[Tl2 In2 Sn2 Se6]'
_cell_volume [419.0116]
_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  0.1662  0.2500  0.1786  1.0
  In  In1  2  0.0931  0.2500  0.6211  1.0
  Sn  Sn2  2  0.3760  0.7500  0.8621  1.0
  Se  Se3  2  0.1325  0.2500  0.8636  1.0
  Se  Se4  2  0.1840  0.7500  0.4950  1.0
  Se  Se5  2  0.3971  0.7500  0.1204  1.0
]