data_[Ti2Tl2Cu2Se6]
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
  Cu  1.9000  1.3500  0.8200
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [8.2572]
_cell_length_b [3.7615]
_cell_length_c [10.0049]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.7029]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [TiTlCuSe3]
_chemical_formula_sum '[Ti2 Tl2 Cu2 Se6]'
_cell_volume [284.5310]
_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  0.2999  0.2500  0.8286  1.0
  Tl  Tl1  2  0.2705  0.7500  0.2795  1.0
  Cu  Cu2  2  0.0785  0.7500  0.6032  1.0
  Se  Se3  2  0.0951  0.7500  0.8493  1.0
  Se  Se4  2  0.2475  0.2500  0.5642  1.0
  Se  Se5  2  0.4579  0.2500  0.1210  1.0
]