data_[Li2Y2Tl4I12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Y  1.2200  1.8000  1.0400
  Tl  1.6200  1.9000  1.3325
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.0483]
_cell_length_b [8.5318]
_cell_length_c [14.0397]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.3639]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiY(TlI3)2]
_chemical_formula_sum '[Li2 Y2 Tl4 I12]'
_cell_volume [795.7957]
_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  0.5000  0.0000  0.0000  1.0
  Y  Y1  2  0.0000  0.0000  0.5000  1.0
  Tl  Tl2  4  0.2874  0.5899  0.7554  1.0
  I  I3  4  0.1455  0.5180  0.2524  1.0
  I  I4  4  0.2399  0.1977  0.0508  1.0
  I  I5  4  0.3595  0.6947  0.0509  1.0
]