data_[La16Tl4Cl8]
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
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.4128]
_cell_length_b [13.5627]
_cell_length_c [14.2095]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [La4TlCl2]
_chemical_formula_sum '[La16 Tl4 Cl8]'
_cell_volume [850.4336]
_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  8  0.0000  0.2360  0.6147  1
  La  La1  4  0.0000  0.0578  0.2500  1
  La  La2  4  0.0000  0.5000  0.0000  1
  Tl  Tl3  4  0.0000  0.3822  0.2500  1
  Cl  Cl4  8  0.0000  0.1280  0.0607  1
]