data_[Ti2Tl2Se4]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [6.2430]
_cell_length_b [3.6178]
_cell_length_c [8.7913]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.9848]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [TiTlSe2]
_chemical_formula_sum '[Ti2 Tl2 Se4]'
_cell_volume [193.4798]
_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  0.0545  0.5000  0.2764  1.0
  Tl  Tl1  2  0.4027  0.0000  0.7841  1.0
  Se  Se2  2  0.1642  0.0000  0.0971  1.0
  Se  Se3  2  0.4449  0.5000  0.4560  1.0
]