data_[Ti2Tl4Cu4Se8]
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 [C2/m]
_cell_length_a [14.2728]
_cell_length_b [3.8232]
_cell_length_c [7.9522]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.2323]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [TiTl2(CuSe2)2]
_chemical_formula_sum '[Ti2 Tl4 Cu4 Se8]'
_cell_volume [412.1482]
_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  0.0000  0.0000  0.0000  1.0
  Tl  Tl1  4  0.1370  0.0000  0.5801  1.0
  Cu  Cu2  4  0.1823  0.5000  0.9818  1.0
  Se  Se3  4  0.0146  0.5000  0.7816  1.0
  Se  Se4  4  0.1901  0.0000  0.1805  1.0
]