data_[La2Tl4In2Br12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Tl  1.6200  1.9000  1.3325
  In  1.7800  1.5500  0.9400
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.9376]
_cell_length_b [8.6898]
_cell_length_c [13.5606]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.1375]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LaTl2InBr6]
_chemical_formula_sum '[La2 Tl4 In2 Br12]'
_cell_volume [792.0336]
_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
[
  La  La0  2  0.0000  0.0000  0.5000  1.0
  Tl  Tl1  4  0.2997  0.5786  0.7705  1.0
  In  In2  2  0.5000  0.0000  0.0000  1.0
  Br  Br3  4  0.0950  0.5653  0.2383  1.0
  Br  Br4  4  0.2487  0.2184  0.0832  1.0
  Br  Br5  4  0.3572  0.6717  0.0484  1.0
]