data_[Li3Tl6As3Br18]
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
  As  2.1800  1.1500  0.6600
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [7.8184]
_cell_length_b [7.8184]
_cell_length_c [20.7022]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [LiTl2AsBr6]
_chemical_formula_sum '[Li3 Tl6 As3 Br18]'
_cell_volume [1095.9223]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.7516  1.0
  Tl  Tl1  3  0.0000  0.0000  0.0428  1.0
  Tl  Tl2  3  0.0000  0.0000  0.5276  1.0
  As  As3  3  0.0000  0.0000  0.3203  1.0
  Br  Br4  9  0.0142  0.5979  0.0828  1.0
  Br  Br5  9  0.1103  0.3646  0.9238  1.0
]