data_[Ti2Tl2Ag2Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Tl  1.6200  1.9000  1.3325
  Ag  1.9300  1.6000  1.0867
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [8.2124]
_cell_length_b [3.8076]
_cell_length_c [10.0738]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.2947]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [TiTlAgSe3]
_chemical_formula_sum '[Ti2 Tl2 Ag2 Se6]'
_cell_volume [295.4487]
_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
[
  Ti  Ti0  2  0.3052  0.7500  0.8371  1.0
  Tl  Tl1  2  0.2621  0.2500  0.2798  1.0
  Ag  Ag2  2  0.0591  0.2500  0.6122  1.0
  Se  Se3  2  0.1088  0.2500  0.8790  1.0
  Se  Se4  2  0.2797  0.7500  0.5817  1.0
  Se  Se5  2  0.4581  0.7500  0.1194  1.0
]