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 [P3m1]
_cell_length_a [4.3768]
_cell_length_b [4.3768]
_cell_length_c [7.9056]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [LiTlBr2]
_chemical_formula_sum '[Li1 Tl1 Br2]'
_cell_volume [131.1511]
_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  0.0000  0.0000  0.1167  1.0
  Tl  Tl1  1  0.3333  0.6667  0.6737  1.0
  Br  Br2  1  0.0000  0.0000  0.4361  1.0
  Br  Br3  1  0.6667  0.3333  0.0084  1.0
]