data_[Li3Ca6Tl3Br18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Ca  1.0000  1.8000  1.1400
  Tl  1.6200  1.9000  1.3325
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [7.5347]
_cell_length_b [7.5347]
_cell_length_c [20.2034]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [LiCa2TlBr6]
_chemical_formula_sum '[Li3 Ca6 Tl3 Br18]'
_cell_volume [993.3002]
_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  0.3283  1.0
  Ca  Ca1  3  0.0000  0.0000  0.0033  1.0
  Ca  Ca2  3  0.0000  0.0000  0.5163  1.0
  Tl  Tl3  3  0.0000  0.0000  0.8005  1.0
  Br  Br4  9  0.0108  0.3396  0.5886  1.0
  Br  Br5  9  0.0828  0.7281  0.0821  1.0
]