data_[Li12Tl6Sn2]
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
  Sn  1.9600  1.4500  0.8300
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [8.2273]
_cell_length_b [4.8675]
_cell_length_c [10.7161]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.9124]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Li6Tl3Sn]
_chemical_formula_sum '[Li12 Tl6 Sn2]'
_cell_volume [400.8761]
_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  0.0374  0.7500  0.9156  1
  Li  Li1  2  0.1367  0.2500  0.6614  1
  Li  Li2  2  0.1451  0.7500  0.2289  1
  Li  Li3  2  0.2151  0.7500  0.5198  1
  Li  Li4  2  0.3703  0.2500  0.2783  1
  Li  Li5  2  0.4492  0.7500  0.1097  1
  Tl  Tl6  2  0.2388  0.2500  0.9859  1
  Tl  Tl7  2  0.3337  0.7500  0.8131  1
  Tl  Tl8  2  0.4668  0.2500  0.5933  1
  Sn  Sn9  2  0.0823  0.2500  0.3678  1
]