data_[Li2Tl6Br12]
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
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.4746]
_cell_length_b [7.8913]
_cell_length_c [13.1372]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.4260]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li(TlBr2)3]
_chemical_formula_sum '[Li2 Tl6 Br12]'
_cell_volume [639.1762]
_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  0.0000  0.0000  0.0000  1
  Tl  Tl1  4  0.2263  0.5821  0.2509  1
  Tl  Tl2  2  0.5000  0.0000  0.5000  1
  Br  Br3  4  0.1517  0.6949  0.9582  1
  Br  Br4  4  0.2652  0.1973  0.9614  1
  Br  Br5  4  0.3325  0.5063  0.7469  1
]