data_[Li2Tl2Cu2I6]
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
  Cu  1.9000  1.3500  0.8200
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [9.6279]
_cell_length_b [4.3083]
_cell_length_c [10.0756]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.7946]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [LiTlCuI3]
_chemical_formula_sum '[Li2 Tl2 Cu2 I6]'
_cell_volume [404.0776]
_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  0.3541  0.7500  0.8771  1.0
  Tl  Tl1  2  0.1849  0.2500  0.2126  1.0
  Cu  Cu2  2  0.0644  0.2500  0.5706  1.0
  I  I3  2  0.1231  0.2500  0.8491  1.0
  I  I4  2  0.2151  0.7500  0.5238  1.0
  I  I5  2  0.4537  0.7500  0.1685  1.0
]