data_[Li2Tl2Se4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Tl  1.6200  1.9000  1.3325
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.4255]
_cell_length_b [6.9963]
_cell_length_c [7.2129]
_cell_angle_alpha [100.8378]
_cell_angle_beta [104.0728]
_cell_angle_gamma [92.9047]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LiTlSe2]
_chemical_formula_sum '[Li2 Tl2 Se4]'
_cell_volume [211.6658]
_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
[
  Li  Li0  2  0.1923  0.8403  0.9244  1.0
  Tl  Tl1  2  0.0702  0.2769  0.6557  1.0
  Se  Se2  2  0.3630  0.3796  0.1264  1.0
  Se  Se3  2  0.3719  0.0842  0.2657  1.0
]