data_[Tl4In4Se6]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.7831]
_cell_length_b [9.6219]
_cell_length_c [6.4663]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.2834]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Tl2In2Se3]
_chemical_formula_sum '[Tl4 In4 Se6]'
_cell_volume [462.3838]
_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  0.1947  0.6421  0.9584  1.0
  In  In1  4  0.3360  0.1156  0.0874  1.0
  Se  Se2  4  0.4456  0.1126  0.7121  1.0
  Se  Se3  2  0.0000  0.0000  0.0000  1.0
]