data_[La8Tl2Br10]
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 [C2/m]
_cell_length_a [18.9066]
_cell_length_b [4.4025]
_cell_length_c [9.0641]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.7865]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [La4TlBr5]
_chemical_formula_sum '[La8 Tl2 Br10]'
_cell_volume [738.5470]
_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  4  0.0057  0.0000  0.2477  1.0
  La  La1  4  0.1694  0.5000  0.0683  1.0
  Tl  Tl2  2  0.0000  0.5000  0.0000  1.0
  Br  Br3  4  0.1635  0.0000  0.8196  1.0
  Br  Br4  4  0.1710  0.0000  0.3116  1.0
  Br  Br5  2  0.0000  0.5000  0.5000  1.0
]