data_[La12Tl10Br2]
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
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [5.4929]
_cell_length_b [8.1847]
_cell_length_c [16.5013]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [La6Tl5Br]
_chemical_formula_sum '[La12 Tl10 Br2]'
_cell_volume [741.8592]
_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  8  0.0000  0.2428  0.1594  1
  La  La1  4  0.0000  0.2554  0.5000  1
  Tl  Tl2  4  0.0000  0.0000  0.3336  1
  Tl  Tl3  4  0.0000  0.5000  0.3214  1
  Tl  Tl4  2  0.0000  0.5000  0.0000  1
  Br  Br5  2  0.0000  0.0000  0.0000  1
]