data_[La4Tl4Br16]
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/c]
_cell_length_a [10.0378]
_cell_length_b [14.2059]
_cell_length_c [7.5484]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.5735]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [LaTlBr4]
_chemical_formula_sum '[La4 Tl4 Br16]'
_cell_volume [896.8127]
_cell_formula_units_Z [4]
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  0.0000  0.0064  0.7500  1.0
  Tl  Tl1  4  0.0000  0.3654  0.2500  1.0
  Br  Br2  8  0.1037  0.8378  0.0660  1.0
  Br  Br3  8  0.2233  0.4389  0.7899  1.0
]