data_[Li1Tl1Br2]
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 [Pm]
_cell_length_a [4.8953]
_cell_length_b [4.4561]
_cell_length_c [6.6905]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.0946]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [LiTlBr2]
_chemical_formula_sum '[Li1 Tl1 Br2]'
_cell_volume [145.9210]
_cell_formula_units_Z [1]
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  1  0.7722  0.0000  0.6632  1.0
  Tl  Tl1  1  0.4507  0.5000  0.0803  1.0
  Br  Br2  1  0.5648  0.5000  0.5717  1.0
  Br  Br3  1  0.9465  0.0000  0.0144  1.0
]